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Database: PDB
Entry: 3K2M
LinkDB: 3K2M
Original site: 3K2M 
HEADER    SIGNALING PROTEIN/PROTEIN BINDING       30-SEP-09   3K2M              
TITLE     CRYSTAL STRUCTURE OF MONOBODY HA4/ABL1 SH2 DOMAIN COMPLEX             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1;               
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: SH2 DOMAIN (UNP RESIDUES 121-232);                         
COMPND   5 SYNONYM: ABELSON MURINE LEUKEMIA VIRAL ONCOGENE HOMOLOG 1, C-ABL,    
COMPND   6 P150;                                                                
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: MONOBODY HA4;                                              
COMPND  11 CHAIN: C, D;                                                         
COMPND  12 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: ABL, ABL1, JTK7;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHFT2;                                    
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: SYNTHETIC;                                                     
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PHFT2                                     
KEYWDS    ENGINEERED BINDING PROTEIN, ANTIBODY MIMIC, PROTEIN-PROTEIN COMPLEX,  
KEYWDS   2 SH2 DOMAIN, ATP-BINDING, PHOSPHOPROTEIN, TYROSINE-PROTEIN KINASE,    
KEYWDS   3 SIGNALING PROTEIN, SIGNALING PROTEIN-PROTEIN BINDING COMPLEX         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.B.WOJCIK,E.DUGUID                                                   
REVDAT   4   01-NOV-17 3K2M    1       REMARK                                   
REVDAT   3   13-JUL-11 3K2M    1       VERSN                                    
REVDAT   2   11-AUG-10 3K2M    1       JRNL                                     
REVDAT   1   31-MAR-10 3K2M    0                                                
JRNL        AUTH   J.WOJCIK,O.HANTSCHEL,F.GREBIEN,I.KAUPE,K.L.BENNETT,          
JRNL        AUTH 2 J.BARKINGE,R.B.JONES,A.KOIDE,G.SUPERTI-FURGA,S.KOIDE         
JRNL        TITL   A POTENT AND HIGHLY SPECIFIC FN3 MONOBODY INHIBITOR OF THE   
JRNL        TITL 2 ABL SH2 DOMAIN.                                              
JRNL        REF    NAT.STRUCT.MOL.BIOL.          V.  17   519 2010              
JRNL        REFN                   ISSN 1545-9993                               
JRNL        PMID   20357770                                                     
JRNL        DOI    10.1038/NSMB.1793                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 38402                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.180                           
REMARK   3   FREE R VALUE                     : 0.221                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1922                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.75                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.80                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1613                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 58.84                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2770                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 94                           
REMARK   3   BIN FREE R VALUE                    : 0.3360                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3089                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 10                                      
REMARK   3   SOLVENT ATOMS            : 286                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.67                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.76000                                             
REMARK   3    B22 (A**2) : -0.18000                                             
REMARK   3    B33 (A**2) : 0.94000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.125         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.122         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.079         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.725         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.961                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.941                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3183 ; 0.017 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4343 ; 1.500 ; 1.948       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   395 ; 5.955 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   129 ;30.396 ;22.248       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   470 ;11.706 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    19 ;19.742 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   478 ; 0.101 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2427 ; 0.007 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1396 ; 0.201 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  2193 ; 0.303 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   263 ; 0.147 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    60 ; 0.232 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    22 ; 0.196 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2031 ; 0.934 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3214 ; 1.482 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1356 ; 2.270 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1129 ; 2.935 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : 1                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : C D                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     C      5       C      95      4                      
REMARK   3           1     D      5       D      95      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  1    C    (A):    686 ; 0.740 ; 0.500           
REMARK   3   MEDIUM THERMAL     1    C (A**2):    686 ; 1.310 ; 2.000           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 26                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   140        A   145                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.9997 -10.0933   1.4813              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0566 T22:   0.0593                                     
REMARK   3      T33:  -0.0286 T12:  -0.0350                                     
REMARK   3      T13:   0.0678 T23:  -0.0296                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.0490 L22:  29.1981                                     
REMARK   3      L33:  18.9197 L12:   7.9655                                     
REMARK   3      L13:  -3.7504 L23:   1.7103                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4581 S12:  -0.0137 S13:   0.8129                       
REMARK   3      S21:  -0.1082 S22:  -0.1296 S23:  -0.8233                       
REMARK   3      S31:  -1.0772 S32:   0.6438 S33:  -0.3285                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   146        A   171                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.8368 -17.7847   2.0237              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0770 T22:  -0.0242                                     
REMARK   3      T33:  -0.0731 T12:   0.0142                                     
REMARK   3      T13:   0.0102 T23:  -0.0233                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4533 L22:   0.7258                                     
REMARK   3      L33:   1.7446 L12:   0.7758                                     
REMARK   3      L13:   0.7627 L23:   0.0564                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0157 S12:   0.3691 S13:   0.0481                       
REMARK   3      S21:  -0.0117 S22:   0.0370 S23:   0.1804                       
REMARK   3      S31:  -0.0316 S32:   0.0868 S33:  -0.0526                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   172        A   177                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.6043  -5.5040   4.7632              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2234 T22:   0.0828                                     
REMARK   3      T33:   0.2031 T12:   0.0925                                     
REMARK   3      T13:  -0.0635 T23:  -0.0059                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  25.3291 L22:   9.0639                                     
REMARK   3      L33:   4.7131 L12:  -0.8893                                     
REMARK   3      L13:  -7.8372 L23:  -4.2711                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2717 S12:  -0.4871 S13:   2.2929                       
REMARK   3      S21:   0.1445 S22:   0.2471 S23:   0.3334                       
REMARK   3      S31:   0.0312 S32:   1.0599 S33:  -0.5188                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   178        A   195                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.8397 -17.7329   9.6372              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0651 T22:  -0.0232                                     
REMARK   3      T33:  -0.0469 T12:   0.0123                                     
REMARK   3      T13:   0.0028 T23:  -0.0073                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2212 L22:   7.2192                                     
REMARK   3      L33:   3.5341 L12:   0.6269                                     
REMARK   3      L13:   0.1959 L23:   2.4227                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0427 S12:   0.0562 S13:   0.0662                       
REMARK   3      S21:  -0.0939 S22:  -0.0743 S23:   0.1186                       
REMARK   3      S31:   0.0570 S32:  -0.0464 S33:   0.0316                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   196        A   209                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.6065  -6.3540  19.7572              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0606 T22:  -0.0411                                     
REMARK   3      T33:  -0.0638 T12:  -0.0144                                     
REMARK   3      T13:   0.0223 T23:  -0.0528                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.0801 L22:  17.1625                                     
REMARK   3      L33:   5.0487 L12:  -2.1663                                     
REMARK   3      L13:  -2.1619 L23:   0.9222                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1561 S12:  -0.3154 S13:   0.3339                       
REMARK   3      S21:   0.5946 S22:   0.2770 S23:   0.0820                       
REMARK   3      S31:  -0.1558 S32:   0.1708 S33:  -0.1209                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   210        A   233                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.7593 -16.0199  15.7017              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0942 T22:   0.0188                                     
REMARK   3      T33:  -0.0592 T12:   0.0196                                     
REMARK   3      T13:   0.0109 T23:  -0.0379                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7368 L22:   1.4003                                     
REMARK   3      L33:   2.1253 L12:   0.2481                                     
REMARK   3      L13:  -0.0050 L23:   0.3722                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0781 S12:  -0.1249 S13:  -0.0739                       
REMARK   3      S21:   0.1020 S22:   0.0104 S23:  -0.1109                       
REMARK   3      S31:   0.0443 S32:   0.3278 S33:  -0.0885                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   234        A   239                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.9007 -20.7408  -0.9043              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1278 T22:   0.0519                                     
REMARK   3      T33:  -0.1075 T12:   0.0055                                     
REMARK   3      T13:   0.0133 T23:  -0.0772                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5169 L22:  17.0058                                     
REMARK   3      L33:  14.1352 L12:   2.4098                                     
REMARK   3      L13:  -2.7814 L23: -10.0916                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2480 S12:   0.5715 S13:   0.0073                       
REMARK   3      S21:  -0.8520 S22:  -0.1261 S23:   0.0692                       
REMARK   3      S31:   0.6378 S32:  -0.0439 S33:   0.3741                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   142        B   146                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.2712  -8.8180  67.0921              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0840 T22:   0.1742                                     
REMARK   3      T33:  -0.0646 T12:  -0.3585                                     
REMARK   3      T13:  -0.1576 T23:  -0.1087                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  37.2010 L22:  20.7433                                     
REMARK   3      L33:  12.7058 L12: -15.0559                                     
REMARK   3      L13:   0.5636 L23:  -2.8885                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.9225 S12:  -0.4787 S13:  -0.7505                       
REMARK   3      S21:   2.3791 S22:  -0.2833 S23:  -1.8217                       
REMARK   3      S31:  -0.2261 S32:   0.4942 S33:   1.2058                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   147        B   160                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.2050 -11.8346  67.6872              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1407 T22:   0.3465                                     
REMARK   3      T33:  -0.1992 T12:  -0.1316                                     
REMARK   3      T13:   0.0346 T23:  -0.0379                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.5669 L22:   4.3630                                     
REMARK   3      L33:   4.8471 L12:   0.4212                                     
REMARK   3      L13:   1.0536 L23:   0.1855                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2219 S12:  -1.6726 S13:   0.2068                       
REMARK   3      S21:   1.0064 S22:   0.0181 S23:   0.1410                       
REMARK   3      S31:  -0.5744 S32:  -0.3249 S33:  -0.2400                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   161        B   176                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.6265 -10.2603  63.1326              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0774 T22:   0.2210                                     
REMARK   3      T33:  -0.1177 T12:  -0.0717                                     
REMARK   3      T13:   0.0167 T23:  -0.1075                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3798 L22:  13.2544                                     
REMARK   3      L33:   3.2826 L12:  -3.5168                                     
REMARK   3      L13:   0.9788 L23:   1.0254                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0679 S12:  -1.2557 S13:   0.0980                       
REMARK   3      S21:   0.8140 S22:   0.1511 S23:   0.4582                       
REMARK   3      S31:  -0.1371 S32:   0.0950 S33:  -0.2190                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   177        B   194                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.3427 -11.1348  57.9030              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0316 T22:  -0.0100                                     
REMARK   3      T33:  -0.1524 T12:  -0.0789                                     
REMARK   3      T13:   0.0379 T23:  -0.0629                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.9387 L22:  11.3961                                     
REMARK   3      L33:   6.4768 L12:  -2.0846                                     
REMARK   3      L13:   0.7927 L23:   0.3295                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1170 S12:  -0.7937 S13:   0.0516                       
REMARK   3      S21:   0.2265 S22:  -0.0777 S23:   0.1727                       
REMARK   3      S31:  -0.3666 S32:   0.0033 S33:  -0.0394                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   195        B   213                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.0336 -17.0833  50.2860              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0903 T22:  -0.0055                                     
REMARK   3      T33:  -0.1259 T12:  -0.0379                                     
REMARK   3      T13:   0.0420 T23:  -0.0396                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  16.4809 L22:   7.6353                                     
REMARK   3      L33:   4.6642 L12:  -2.3324                                     
REMARK   3      L13:  -2.2704 L23:   0.7913                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3938 S12:   0.1750 S13:  -0.0117                       
REMARK   3      S21:  -0.5963 S22:  -0.2269 S23:  -0.2421                       
REMARK   3      S31:  -0.0749 S32:   0.1176 S33:  -0.1669                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B   214        B   237                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.5514  -4.6982  55.2977              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1226 T22:  -0.1346                                     
REMARK   3      T33:  -0.0680 T12:  -0.1581                                     
REMARK   3      T13:   0.0569 T23:  -0.2034                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.8913 L22:   5.5944                                     
REMARK   3      L33:   5.1362 L12:  -1.6283                                     
REMARK   3      L13:  -1.7714 L23:   0.8505                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2083 S12:  -0.6850 S13:   1.0907                       
REMARK   3      S21:  -0.2628 S22:   0.1704 S23:  -0.7546                       
REMARK   3      S31:  -0.7336 S32:   0.7197 S33:  -0.3787                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     1        C     7                          
REMARK   3    ORIGIN FOR THE GROUP (A): -16.8207 -22.0295  40.2718              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0066 T22:  -0.0789                                     
REMARK   3      T33:  -0.0277 T12:   0.0055                                     
REMARK   3      T13:   0.0115 T23:  -0.0023                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.1013 L22:  48.9834                                     
REMARK   3      L33:   0.6741 L12: -19.9517                                     
REMARK   3      L13:   2.6049 L23:  -5.2949                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1215 S12:  -0.4797 S13:  -0.2538                       
REMARK   3      S21:   0.5481 S22:   0.3035 S23:   0.5895                       
REMARK   3      S31:  -0.1267 S32:  -0.0503 S33:  -0.1821                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C     8        C    12                          
REMARK   3    ORIGIN FOR THE GROUP (A): -22.0502  -8.8090  31.4289              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0507 T22:  -0.1231                                     
REMARK   3      T33:   0.0594 T12:  -0.0126                                     
REMARK   3      T13:  -0.0108 T23:  -0.0087                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.7533 L22:  21.0041                                     
REMARK   3      L33:  10.8471 L12:   6.7130                                     
REMARK   3      L13:  -3.3776 L23: -10.2227                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2689 S12:   0.0678 S13:   0.3152                       
REMARK   3      S21:  -0.2068 S22:   0.4699 S23:   0.9340                       
REMARK   3      S31:  -0.0424 S32:  -0.3347 S33:  -0.2010                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    13        C    28                          
REMARK   3    ORIGIN FOR THE GROUP (A): -20.6629   0.4592  31.6027              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0035 T22:  -0.1129                                     
REMARK   3      T33:   0.0989 T12:   0.0083                                     
REMARK   3      T13:   0.0135 T23:  -0.0229                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2465 L22:   3.7805                                     
REMARK   3      L33:   1.7115 L12:   3.2034                                     
REMARK   3      L13:  -0.6359 L23:  -0.7009                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0606 S12:  -0.1951 S13:   0.2208                       
REMARK   3      S21:   0.1637 S22:   0.0342 S23:   0.3409                       
REMARK   3      S31:  -0.0837 S32:  -0.0205 S33:  -0.0947                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    29        C    44                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.5029  -7.8086  41.1449              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0054 T22:  -0.0562                                     
REMARK   3      T33:  -0.0234 T12:  -0.0096                                     
REMARK   3      T13:   0.0327 T23:  -0.0697                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2094 L22:   2.2658                                     
REMARK   3      L33:   2.8461 L12:   0.9806                                     
REMARK   3      L13:   0.3265 L23:  -1.4177                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0913 S12:  -0.2454 S13:   0.0010                       
REMARK   3      S21:   0.2978 S22:  -0.1126 S23:   0.0074                       
REMARK   3      S31:  -0.0411 S32:   0.0637 S33:   0.0214                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 18                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    45        C    52                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.0821  -0.8306  36.9707              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0033 T22:   0.3683                                     
REMARK   3      T33:   0.2463 T12:  -0.0375                                     
REMARK   3      T13:  -0.0497 T23:  -0.0288                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5647 L22:   6.1334                                     
REMARK   3      L33:  30.3608 L12:  -3.0128                                     
REMARK   3      L13:   1.5678 L23:   8.9916                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3781 S12:  -0.1485 S13:   0.3132                       
REMARK   3      S21:   0.4435 S22:  -0.0554 S23:  -1.0970                       
REMARK   3      S31:   0.1866 S32:   3.3914 S33:  -0.3226                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 19                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    53        C    82                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.8774  -1.9116  37.7515              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0049 T22:  -0.0693                                     
REMARK   3      T33:   0.0103 T12:  -0.0243                                     
REMARK   3      T13:   0.0245 T23:  -0.0675                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1007 L22:   2.2013                                     
REMARK   3      L33:   1.3911 L12:   0.3469                                     
REMARK   3      L13:  -0.0071 L23:  -1.2773                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0447 S12:  -0.2109 S13:   0.1839                       
REMARK   3      S21:   0.1904 S22:  -0.0186 S23:   0.1817                       
REMARK   3      S31:  -0.1698 S32:   0.0972 S33:  -0.0261                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 20                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   C    83        C   100                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.6123 -11.1900  39.5534              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0421 T22:  -0.0905                                     
REMARK   3      T33:  -0.0370 T12:  -0.0008                                     
REMARK   3      T13:   0.0051 T23:  -0.0315                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9051 L22:   2.3220                                     
REMARK   3      L33:   5.6396 L12:   1.2263                                     
REMARK   3      L13:  -1.3999 L23:  -2.5950                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0026 S12:  -0.1675 S13:   0.0164                       
REMARK   3      S21:   0.0506 S22:  -0.0151 S23:   0.0524                       
REMARK   3      S31:   0.2282 S32:  -0.0041 S33:   0.0176                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 21                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D     2        D    25                          
REMARK   3    ORIGIN FOR THE GROUP (A): -13.1364 -26.6275  34.1464              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0060 T22:  -0.0932                                     
REMARK   3      T33:   0.0003 T12:   0.0213                                     
REMARK   3      T13:   0.0064 T23:   0.0148                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0491 L22:   4.0458                                     
REMARK   3      L33:   1.3335 L12:  -2.0480                                     
REMARK   3      L13:   1.1321 L23:  -1.6741                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0257 S12:  -0.0466 S13:  -0.1290                       
REMARK   3      S21:   0.0619 S22:   0.0036 S23:  -0.0117                       
REMARK   3      S31:   0.0464 S32:   0.0531 S33:  -0.0293                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 22                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    26        D    32                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.3814 -23.5247  25.3425              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0464 T22:   0.1571                                     
REMARK   3      T33:   0.1459 T12:  -0.0161                                     
REMARK   3      T13:  -0.1086 T23:   0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.0957 L22:  12.3837                                     
REMARK   3      L33:  15.8059 L12:  -9.3740                                     
REMARK   3      L13:  10.5903 L23: -13.9906                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1498 S12:   0.0429 S13:  -0.2973                       
REMARK   3      S21:  -0.4240 S22:   0.1047 S23:   0.6199                       
REMARK   3      S31:   0.5744 S32:  -0.6577 S33:  -0.2545                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 23                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    33        D    47                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.7393 -22.3081  27.5954              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0844 T22:  -0.0898                                     
REMARK   3      T33:  -0.0428 T12:   0.0098                                     
REMARK   3      T13:   0.0188 T23:  -0.0111                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.3179 L22:   1.2773                                     
REMARK   3      L33:   4.6841 L12:   0.8072                                     
REMARK   3      L13:   2.0878 L23:   0.1210                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0566 S12:   0.1317 S13:   0.1453                       
REMARK   3      S21:  -0.0598 S22:  -0.0797 S23:  -0.1222                       
REMARK   3      S31:  -0.0408 S32:   0.1813 S33:   0.0231                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 24                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    48        D    53                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3467 -23.6807  28.4387              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.1181 T22:  -0.0718                                     
REMARK   3      T33:  -0.0375 T12:   0.0214                                     
REMARK   3      T13:   0.0251 T23:   0.0332                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  11.9741 L22:  20.7646                                     
REMARK   3      L33:  18.1696 L12:   8.9224                                     
REMARK   3      L13:   9.1994 L23:  14.8611                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1852 S12:   0.4581 S13:  -0.2365                       
REMARK   3      S21:   0.2693 S22:   0.2521 S23:  -0.8028                       
REMARK   3      S31:   0.0547 S32:   0.8732 S33:  -0.4373                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 25                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    54        D    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.9590 -29.1493  31.7910              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0472 T22:  -0.0831                                     
REMARK   3      T33:  -0.0192 T12:   0.0446                                     
REMARK   3      T13:  -0.0041 T23:  -0.0162                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3996 L22:   2.1509                                     
REMARK   3      L33:   1.4628 L12:  -0.4305                                     
REMARK   3      L13:   0.3768 L23:  -1.0736                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0523 S12:   0.0305 S13:  -0.2270                       
REMARK   3      S21:  -0.0254 S22:   0.0780 S23:  -0.1073                       
REMARK   3      S31:   0.1252 S32:   0.1641 S33:  -0.0257                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 26                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   D    78        D    94                          
REMARK   3    ORIGIN FOR THE GROUP (A): -15.5712 -16.3462  20.3090              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0722 T22:  -0.0596                                     
REMARK   3      T33:  -0.0486 T12:   0.0092                                     
REMARK   3      T13:   0.0031 T23:  -0.0078                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3210 L22:   1.3850                                     
REMARK   3      L33:   7.1012 L12:  -1.3498                                     
REMARK   3      L13:   2.0450 L23:  -1.9402                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0401 S12:   0.0764 S13:  -0.1005                       
REMARK   3      S21:   0.0738 S22:   0.0207 S23:   0.1494                       
REMARK   3      S31:  -0.0514 S32:  -0.1653 S33:  -0.0608                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3K2M COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-OCT-09.                  
REMARK 100 THE DEPOSITION ID IS D_1000055467.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-OCT-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97872                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO, HKL-2000                    
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38402                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.751                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.3                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.81                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 65.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.80                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.43800                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1OPK: 154-235, 1FNF: LOOPS OMITTED                   
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.07                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG 4000, 0.2M SODIUM ACETATE        
REMARK 280  TRIHYDRATE, 0.1M TRIS HYDROCHLORIDE, PH 8.5, VAPOR DIFFUSION,       
REMARK 280  HANGING DROP, TEMPERATURE 293K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       16.81250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       65.54050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       44.09050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       65.54050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       16.81250            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       44.09050            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1550 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 10360 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -11.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, D                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1490 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 10570 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -10.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, C                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASN A   240                                                      
REMARK 465     LYS A   241                                                      
REMARK 465     PRO A   242                                                      
REMARK 465     THR A   243                                                      
REMARK 465     VAL A   244                                                      
REMARK 465     TYR A   245                                                      
REMARK 465     GLY A   246                                                      
REMARK 465     VAL A   247                                                      
REMARK 465     SER A   248                                                      
REMARK 465     PRO A   249                                                      
REMARK 465     ASN A   250                                                      
REMARK 465     TYR A   251                                                      
REMARK 465     SER B   140                                                      
REMARK 465     LEU B   141                                                      
REMARK 465     ARG B   239                                                      
REMARK 465     ASN B   240                                                      
REMARK 465     LYS B   241                                                      
REMARK 465     PRO B   242                                                      
REMARK 465     THR B   243                                                      
REMARK 465     VAL B   244                                                      
REMARK 465     TYR B   245                                                      
REMARK 465     GLY B   246                                                      
REMARK 465     VAL B   247                                                      
REMARK 465     SER B   248                                                      
REMARK 465     PRO B   249                                                      
REMARK 465     ASN B   250                                                      
REMARK 465     TYR B   251                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    PRO A 177      159.21    -49.15                                   
REMARK 500    PRO B 150       87.79    -63.30                                   
REMARK 500    PRO D   8     -179.90    -65.51                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 1                   
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 B 2                   
DBREF  3K2M A  140   251  UNP    P00519   ABL1_HUMAN     121    232             
DBREF  3K2M B  140   251  UNP    P00519   ABL1_HUMAN     121    232             
DBREF  3K2M C    1   101  PDB    3K2M     3K2M             1    101             
DBREF  3K2M D    1   101  PDB    3K2M     3K2M             1    101             
SEQRES   1 A  112  SER LEU GLU LYS HIS SER TRP TYR HIS GLY PRO VAL SER          
SEQRES   2 A  112  ARG ASN ALA ALA GLU TYR LEU LEU SER SER GLY ILE ASN          
SEQRES   3 A  112  GLY SER PHE LEU VAL ARG GLU SER GLU SER SER PRO GLY          
SEQRES   4 A  112  GLN ARG SER ILE SER LEU ARG TYR GLU GLY ARG VAL TYR          
SEQRES   5 A  112  HIS TYR ARG ILE ASN THR ALA SER ASP GLY LYS LEU TYR          
SEQRES   6 A  112  VAL SER SER GLU SER ARG PHE ASN THR LEU ALA GLU LEU          
SEQRES   7 A  112  VAL HIS HIS HIS SER THR VAL ALA ASP GLY LEU ILE THR          
SEQRES   8 A  112  THR LEU HIS TYR PRO ALA PRO LYS ARG ASN LYS PRO THR          
SEQRES   9 A  112  VAL TYR GLY VAL SER PRO ASN TYR                              
SEQRES   1 B  112  SER LEU GLU LYS HIS SER TRP TYR HIS GLY PRO VAL SER          
SEQRES   2 B  112  ARG ASN ALA ALA GLU TYR LEU LEU SER SER GLY ILE ASN          
SEQRES   3 B  112  GLY SER PHE LEU VAL ARG GLU SER GLU SER SER PRO GLY          
SEQRES   4 B  112  GLN ARG SER ILE SER LEU ARG TYR GLU GLY ARG VAL TYR          
SEQRES   5 B  112  HIS TYR ARG ILE ASN THR ALA SER ASP GLY LYS LEU TYR          
SEQRES   6 B  112  VAL SER SER GLU SER ARG PHE ASN THR LEU ALA GLU LEU          
SEQRES   7 B  112  VAL HIS HIS HIS SER THR VAL ALA ASP GLY LEU ILE THR          
SEQRES   8 B  112  THR LEU HIS TYR PRO ALA PRO LYS ARG ASN LYS PRO THR          
SEQRES   9 B  112  VAL TYR GLY VAL SER PRO ASN TYR                              
SEQRES   1 C  101  GLY SER SER VAL SER SER VAL PRO THR LYS LEU GLU VAL          
SEQRES   2 C  101  VAL ALA ALA THR PRO THR SER LEU LEU ILE SER TRP ASP          
SEQRES   3 C  101  ALA PRO MET SER SER SER SER VAL TYR TYR TYR ARG ILE          
SEQRES   4 C  101  THR TYR GLY GLU THR GLY GLY ASN SER PRO VAL GLN GLU          
SEQRES   5 C  101  PHE THR VAL PRO TYR SER SER SER THR ALA THR ILE SER          
SEQRES   6 C  101  GLY LEU SER PRO GLY VAL ASP TYR THR ILE THR VAL TYR          
SEQRES   7 C  101  ALA TRP GLY GLU ASP SER ALA GLY TYR MET PHE MET TYR          
SEQRES   8 C  101  SER PRO ILE SER ILE ASN TYR ARG THR CYS                      
SEQRES   1 D  101  GLY SER SER VAL SER SER VAL PRO THR LYS LEU GLU VAL          
SEQRES   2 D  101  VAL ALA ALA THR PRO THR SER LEU LEU ILE SER TRP ASP          
SEQRES   3 D  101  ALA PRO MET SER SER SER SER VAL TYR TYR TYR ARG ILE          
SEQRES   4 D  101  THR TYR GLY GLU THR GLY GLY ASN SER PRO VAL GLN GLU          
SEQRES   5 D  101  PHE THR VAL PRO TYR SER SER SER THR ALA THR ILE SER          
SEQRES   6 D  101  GLY LEU SER PRO GLY VAL ASP TYR THR ILE THR VAL TYR          
SEQRES   7 D  101  ALA TRP GLY GLU ASP SER ALA GLY TYR MET PHE MET TYR          
SEQRES   8 D  101  SER PRO ILE SER ILE ASN TYR ARG THR CYS                      
HET    PO4  A   1       5                                                       
HET    PO4  B   2       5                                                       
HETNAM     PO4 PHOSPHATE ION                                                    
FORMUL   5  PO4    2(O4 P 3-)                                                   
FORMUL   7  HOH   *286(H2 O)                                                    
HELIX    1   1 SER A  140  HIS A  144  5                                   5    
HELIX    2   2 SER A  152  LEU A  160  1                                   9    
HELIX    3   3 THR A  213  VAL A  224  1                                  12    
HELIX    4   4 SER B  152  SER B  162  1                                  11    
HELIX    5   5 THR B  213  VAL B  224  1                                  12    
HELIX    6   6 MET D   29  SER D   32  5                                   4    
SHEET    1   A 5 TYR A 147  GLY A 149  0                                        
SHEET    2   A 5 SER A 167  GLU A 172  1  O  VAL A 170   N  HIS A 148           
SHEET    3   A 5 ARG A 180  TYR A 186 -1  O  ARG A 185   N  SER A 167           
SHEET    4   A 5 ARG A 189  THR A 197 -1  O  TYR A 191   N  LEU A 184           
SHEET    5   A 5 LEU A 203  TYR A 204 -1  O  TYR A 204   N  ASN A 196           
SHEET    1   B 3 TYR A 147  GLY A 149  0                                        
SHEET    2   B 3 SER A 167  GLU A 172  1  O  VAL A 170   N  HIS A 148           
SHEET    3   B 3 TYR A 234  PRO A 235  1  O  TYR A 234   N  PHE A 168           
SHEET    1   C 5 TYR B 147  GLY B 149  0                                        
SHEET    2   C 5 SER B 167  GLU B 172  1  O  VAL B 170   N  HIS B 148           
SHEET    3   C 5 ARG B 180  TYR B 186 -1  O  ARG B 185   N  SER B 167           
SHEET    4   C 5 ARG B 189  THR B 197 -1  O  TYR B 191   N  LEU B 184           
SHEET    5   C 5 LEU B 203  TYR B 204 -1  O  TYR B 204   N  ASN B 196           
SHEET    1   D 3 TYR B 147  GLY B 149  0                                        
SHEET    2   D 3 SER B 167  GLU B 172  1  O  VAL B 170   N  HIS B 148           
SHEET    3   D 3 TYR B 234  PRO B 235  1  O  TYR B 234   N  PHE B 168           
SHEET    1   E 4 SER C   2  SER C   5  0                                        
SHEET    2   E 4 LYS D  10  THR D  17 -1  O  VAL D  13   N  SER C   2           
SHEET    3   E 4 SER D  20  TRP D  25 -1  O  SER D  20   N  ALA D  16           
SHEET    4   E 4 THR D  61  ILE D  64 -1  O  ALA D  62   N  ILE D  23           
SHEET    1   F 4 THR C  61  ILE C  64  0                                        
SHEET    2   F 4 SER C  20  TRP C  25 -1  N  ILE C  23   O  ALA C  62           
SHEET    3   F 4 LYS C  10  THR C  17 -1  N  ALA C  15   O  LEU C  22           
SHEET    4   F 4 SER D   3  SER D   5 -1  O  VAL D   4   N  LEU C  11           
SHEET    1   G 4 GLN C  51  PRO C  56  0                                        
SHEET    2   G 4 TYR C  36  GLU C  43 -1  N  ILE C  39   O  PHE C  53           
SHEET    3   G 4 ASP C  72  GLU C  82 -1  O  TYR C  78   N  ARG C  38           
SHEET    4   G 4 MET C  88  MET C  90 -1  O  PHE C  89   N  GLY C  81           
SHEET    1   H 4 GLN C  51  PRO C  56  0                                        
SHEET    2   H 4 TYR C  36  GLU C  43 -1  N  ILE C  39   O  PHE C  53           
SHEET    3   H 4 ASP C  72  GLU C  82 -1  O  TYR C  78   N  ARG C  38           
SHEET    4   H 4 ILE C  94  ARG C  99 -1  O  ILE C  96   N  ILE C  75           
SHEET    1   I 4 GLN D  51  PRO D  56  0                                        
SHEET    2   I 4 VAL D  34  GLU D  43 -1  N  ILE D  39   O  PHE D  53           
SHEET    3   I 4 TYR D  73  GLU D  82 -1  O  TRP D  80   N  TYR D  35           
SHEET    4   I 4 MET D  88  MET D  90 -1  O  PHE D  89   N  GLY D  81           
SHEET    1   J 4 GLN D  51  PRO D  56  0                                        
SHEET    2   J 4 VAL D  34  GLU D  43 -1  N  ILE D  39   O  PHE D  53           
SHEET    3   J 4 TYR D  73  GLU D  82 -1  O  TRP D  80   N  TYR D  35           
SHEET    4   J 4 ILE D  94  TYR D  98 -1  O  TYR D  98   N  TYR D  73           
CISPEP   1 VAL C    7    PRO C    8          0        -9.21                     
CISPEP   2 VAL D    7    PRO D    8          0        -4.90                     
SITE     1 AC1  8 ARG A 153  ARG A 171  SER A 173  GLU A 174                    
SITE     2 AC1  8 SER A 175  HOH A 271  TYR D  87  HOH D 161                    
SITE     1 AC2  7 ARG B 153  ARG B 171  SER B 173  GLU B 174                    
SITE     2 AC2  7 SER B 175  TYR C  87  HOH C 119                               
CRYST1   33.625   88.181  131.081  90.00  90.00  90.00 P 21 21 21    8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.029740  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011340  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007629        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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