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Database: PDB
Entry: 2O88
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HEADER    SIGNALING PROTEIN                       12-DEC-06   2O88              
TITLE     CRYSTAL STRUCTURE OF THE N114A MUTANT OF ABL-SH3 DOMAIN COMPLEXED WITH
TITLE    2 A DESIGNED HIGH-AFFINITY PEPTIDE LIGAND: IMPLICATIONS FOR SH3-LIGAND 
TITLE    3 INTERACTIONS                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1;               
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: SH3 DOMAIN, RESIDUES 64-121;                               
COMPND   5 SYNONYM: P150, C- ABL, ABELSON MURINE LEUKEMIA VIRAL ONCOGENE HOMOLOG
COMPND   6 1;                                                                   
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MUTATION: YES;                                                       
COMPND  10 MOL_ID: 2;                                                           
COMPND  11 MOLECULE: P41 PEPTIDE;                                               
COMPND  12 CHAIN: C, D;                                                         
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 STRAIN: PBAT4;                                                       
SOURCE   6 GENE: ABL1, ABL, JTK7;                                               
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES                                                       
KEYWDS    SH3 DOMAIN HIGH AFFINITY PEPTIDE COMPLEX, SIGNALING PROTEIN           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.CAMARA-ARTIGAS                                                      
REVDAT   3   13-JUL-11 2O88    1       VERSN                                    
REVDAT   2   24-FEB-09 2O88    1       VERSN                                    
REVDAT   1   01-MAY-07 2O88    0                                                
JRNL        AUTH   A.CAMARA-ARTIGAS,A.PALENCIA,J.C.MARTINEZ,I.LUQUE,J.A.GAVIRA, 
JRNL        AUTH 2 J.M.GARCIA-RUIZ                                              
JRNL        TITL   CRYSTALLIZATION BY CAPILLARY COUNTER-DIFFUSION AND STRUCTURE 
JRNL        TITL 2 DETERMINATION OF THE N114A MUTANT OF THE SH3 DOMAIN OF ABL   
JRNL        TITL 3 TYROSINE KINASE COMPLEXED WITH A HIGH-AFFINITY PEPTIDE       
JRNL        TITL 4 LIGAND.                                                      
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  63   646 2007              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   17452790                                                     
JRNL        DOI    10.1107/S0907444907011109                                    
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) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 92.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 13178                          
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) : 0.171                           
REMARK   3   R VALUE            (WORKING SET) : 0.169                           
REMARK   3   FREE R VALUE                     : 0.213                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 647                             
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) : 1.79                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 745                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 74.60                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2060                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 39                           
REMARK   3   BIN FREE R VALUE                    : 0.2680                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1037                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 10                                      
REMARK   3   SOLVENT ATOMS            : 67                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : 19.27                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.29                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.17000                                             
REMARK   3    B22 (A**2) : -0.01000                                             
REMARK   3    B33 (A**2) : 0.18000                                              
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): 0.116         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.117         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.074         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.793         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.967                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.954                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1087 ; 0.008 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1497 ; 1.744 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   134 ; 5.543 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    45 ;33.415 ;25.111       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   144 ;14.989 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     2 ;24.692 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   156 ; 0.112 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   858 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   359 ; 0.206 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   728 ; 0.312 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    38 ; 0.193 ; 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):    33 ; 0.155 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     8 ; 0.301 ; 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):   701 ; 1.067 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1110 ; 1.580 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   458 ; 2.361 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   385 ; 3.443 ; 4.500       
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 : 2                                 
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 1                                  
REMARK   3     CHAIN NAMES                    : A B                             
REMARK   3     NUMBER OF COMPONENTS NCS GROUP : 1                               
REMARK   3       COMPONENT C  SSSEQI  TO  C   SSSEQI   CODE                     
REMARK   3           1     A     65       A     119      4                      
REMARK   3           1     B     65       B     119      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  1    A    (A):    428 ; 0.320 ; 0.500           
REMARK   3   MEDIUM THERMAL     1    A (A**2):    428 ; 0.880 ; 2.000           
REMARK   3                                                                      
REMARK   3  NCS GROUP NUMBER               : 2                                  
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      1       C      10      4                      
REMARK   3           1     D      1       D      10      4                      
REMARK   3                   GROUP CHAIN        COUNT   RMS     WEIGHT          
REMARK   3   MEDIUM POSITIONAL  2    C    (A):     75 ; 0.090 ; 0.500           
REMARK   3   MEDIUM THERMAL     2    C (A**2):     75 ; 0.490 ; 2.000           
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
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    64        A    74                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.4397 -10.1287  13.5651              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0901 T22:  -0.1067                                     
REMARK   3      T33:  -0.2088 T12:   0.0117                                     
REMARK   3      T13:   0.0185 T23:  -0.0438                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.5777 L22:  15.0570                                     
REMARK   3      L33:   5.1912 L12:   5.4335                                     
REMARK   3      L13:   0.5582 L23:   1.6293                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2108 S12:  -0.0537 S13:   0.2719                       
REMARK   3      S21:  -0.1049 S22:   0.0164 S23:  -0.1308                       
REMARK   3      S31:  -0.1648 S32:   0.0708 S33:  -0.2273                       
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    75        A    86                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.2682 -14.3911   9.9087              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0553 T22:  -0.1371                                     
REMARK   3      T33:  -0.2044 T12:   0.0045                                     
REMARK   3      T13:  -0.0155 T23:  -0.0264                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  48.0224 L22:   6.9319                                     
REMARK   3      L33:   2.2929 L12:  10.9001                                     
REMARK   3      L13:  -0.5203 L23:   0.4124                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1179 S12:   0.0138 S13:  -0.6152                       
REMARK   3      S21:  -0.2062 S22:   0.1651 S23:  -0.1188                       
REMARK   3      S31:   0.1754 S32:   0.0346 S33:  -0.0472                       
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    87        A    93                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.1293  -2.6812  12.0597              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0556 T22:  -0.0889                                     
REMARK   3      T33:   0.2230 T12:  -0.0114                                     
REMARK   3      T13:   0.0008 T23:   0.1056                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  35.5955 L22:   7.0815                                     
REMARK   3      L33:  22.0563 L12:  -1.1015                                     
REMARK   3      L13: -22.6557 L23:   4.2454                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5677 S12:   0.1463 S13:   1.6164                       
REMARK   3      S21:   0.0141 S22:   0.5235 S23:   1.0688                       
REMARK   3      S31:  -0.0925 S32:   0.3751 S33:   0.0441                       
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    94        A   100                          
REMARK   3    ORIGIN FOR THE GROUP (A): -16.5271  -9.6135  21.3094              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0118 T22:  -0.0573                                     
REMARK   3      T33:  -0.0345 T12:  -0.0462                                     
REMARK   3      T13:   0.0480 T23:  -0.0926                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  25.3671 L22:  10.7681                                     
REMARK   3      L33:  41.2818 L12:  -2.9296                                     
REMARK   3      L13:   6.0128 L23:  10.1890                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4464 S12:  -1.8503 S13:   0.9096                       
REMARK   3      S21:   1.1413 S22:  -0.3908 S23:   0.8194                       
REMARK   3      S31:  -0.1489 S32:  -0.8227 S33:  -0.0555                       
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   101        A   121                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.9996  -7.1671  12.2045              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0709 T22:  -0.1046                                     
REMARK   3      T33:  -0.1119 T12:  -0.0083                                     
REMARK   3      T13:   0.0111 T23:   0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.8850 L22:   4.0983                                     
REMARK   3      L33:   3.8152 L12:   4.0115                                     
REMARK   3      L13:   1.0048 L23:  -0.5144                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1035 S12:   0.7569 S13:   0.6059                       
REMARK   3      S21:  -0.1611 S22:   0.3381 S23:   0.0412                       
REMARK   3      S31:  -0.3394 S32:   0.2520 S33:  -0.2346                       
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 :   B    64        B    81                          
REMARK   3    ORIGIN FOR THE GROUP (A): -27.6095  -3.5302   0.9099              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0941 T22:  -0.2160                                     
REMARK   3      T33:  -0.1377 T12:  -0.0421                                     
REMARK   3      T13:  -0.0106 T23:  -0.0162                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  12.0372 L22:   4.8029                                     
REMARK   3      L33:   7.1684 L12:  -3.3993                                     
REMARK   3      L13:  -1.4402 L23:   1.7441                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1846 S12:   0.0403 S13:   0.0348                       
REMARK   3      S21:   0.0249 S22:  -0.2220 S23:  -0.0663                       
REMARK   3      S31:   0.0141 S32:  -0.0185 S33:   0.0374                       
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 :   B    82        B    87                          
REMARK   3    ORIGIN FOR THE GROUP (A): -34.1139  -6.8420   2.5733              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0532 T22:  -0.0997                                     
REMARK   3      T33:  -0.0679 T12:  -0.0486                                     
REMARK   3      T13:  -0.0053 T23:  -0.0324                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  26.8715 L22:   1.5272                                     
REMARK   3      L33:  21.8163 L12:   3.9249                                     
REMARK   3      L13:  -5.3275 L23:  -1.4058                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0417 S12:  -0.2506 S13:  -0.5805                       
REMARK   3      S21:   0.2184 S22:  -0.3299 S23:   0.2437                       
REMARK   3      S31:   0.5753 S32:  -0.7375 S33:   0.2882                       
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    88        B    93                          
REMARK   3    ORIGIN FOR THE GROUP (A): -24.4538  -2.2689  10.6468              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0043 T22:  -0.0930                                     
REMARK   3      T33:  -0.1136 T12:   0.0057                                     
REMARK   3      T13:  -0.0413 T23:   0.0142                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  17.8597 L22:  14.5382                                     
REMARK   3      L33:   4.7684 L12:  12.3674                                     
REMARK   3      L13:  -3.7376 L23:   1.8282                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.6034 S12:  -0.2560 S13:   0.0842                       
REMARK   3      S21:   0.2484 S22:   0.2853 S23:   0.0928                       
REMARK   3      S31:  -0.2949 S32:  -0.1054 S33:   0.3181                       
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    94        B   101                          
REMARK   3    ORIGIN FOR THE GROUP (A): -19.7512   4.9652   3.5082              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0737 T22:  -0.1112                                     
REMARK   3      T33:  -0.0602 T12:  -0.0463                                     
REMARK   3      T13:   0.0085 T23:  -0.0201                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.5422 L22:  24.1529                                     
REMARK   3      L33:  10.4564 L12:  -5.3586                                     
REMARK   3      L13:   3.7590 L23:  -0.2282                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1257 S12:  -0.1782 S13:   1.2270                       
REMARK   3      S21:   0.1030 S22:  -0.2405 S23:  -0.0016                       
REMARK   3      S31:  -0.6917 S32:   0.6493 S33:   0.1148                       
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   102        B   119                          
REMARK   3    ORIGIN FOR THE GROUP (A): -27.0019  -3.7559   4.8880              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0692 T22:  -0.1536                                     
REMARK   3      T33:  -0.1833 T12:  -0.0227                                     
REMARK   3      T13:   0.0063 T23:  -0.0139                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3843 L22:   6.3706                                     
REMARK   3      L33:   3.6019 L12:  -3.6985                                     
REMARK   3      L13:   0.5729 L23:  -2.0850                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0359 S12:  -0.2128 S13:  -0.2745                       
REMARK   3      S21:   0.3101 S22:  -0.1401 S23:   0.2659                       
REMARK   3      S31:   0.1505 S32:  -0.0734 S33:   0.1042                       
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 :   C     1        C    10                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.6057 -17.4357  20.3005              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0397 T22:  -0.0989                                     
REMARK   3      T33:  -0.0641 T12:  -0.0396                                     
REMARK   3      T13:  -0.0004 T23:   0.0680                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.5322 L22:  10.9356                                     
REMARK   3      L33:  12.0380 L12:  -7.7112                                     
REMARK   3      L13:   6.9732 L23:  -8.6821                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1506 S12:  -0.0100 S13:   0.1985                       
REMARK   3      S21:   0.3946 S22:  -0.3414 S23:  -0.4638                       
REMARK   3      S31:  -0.0291 S32:   0.7284 S33:   0.4920                       
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 :   D     1        D    10                          
REMARK   3    ORIGIN FOR THE GROUP (A): -23.3061   4.5074  -4.7948              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0110 T22:  -0.0772                                     
REMARK   3      T33:  -0.1117 T12:  -0.0081                                     
REMARK   3      T13:   0.0222 T23:   0.0568                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.6762 L22:   8.6992                                     
REMARK   3      L33:   7.0921 L12:  -4.2844                                     
REMARK   3      L13:   0.6404 L23:  -4.5179                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2599 S12:   0.2346 S13:   0.0810                       
REMARK   3      S21:   0.2140 S22:   0.0660 S23:   0.4037                       
REMARK   3      S31:  -0.2438 S32:  -0.2469 S33:  -0.3259                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
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 2O88 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JAN-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB040810.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-FEB-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : BRUKER AXS MICROSTAR               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : BRUKER MICROSTAR MICRO-FOCUS       
REMARK 200                                   (MONTEL OPTICS)                    
REMARK 200  OPTICS                         : BRUKER MICROSTAR MICRO-FOCUS       
REMARK 200                                   (MONTEL OPTICS)                    
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : BRUKER SMART 6000                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SAINT                              
REMARK 200  DATA SCALING SOFTWARE          : HKL                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13236                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.2                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : 0.06820                            
REMARK 200  R SYM                      (I) : 0.04150                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.4300                            
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) : 1.85                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 75.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.79                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.24530                            
REMARK 200  R SYM FOR SHELL            (I) : 0.21900                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.410                              
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: PDB ENTRY 1BBZ                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.36                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: AMMONIUN SULPHATE, PH 7, CAPILLARY       
REMARK 280  COUNTER DIFFUSION, 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       24.08500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       28.21550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.04650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       28.21550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.08500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.04650            
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 300 REMARK: THE BIOLOGICAL ASSEMBLY IS FORMED BY THE SH3 DOMAIN (CHAIN   
REMARK 300 A/B) COMPLEXED WITH THE ACETYLATED PEPTIDE P41 (CHAIN C/D)           
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: 1280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 4360 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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: 1280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 4050 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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 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 B   120                                                      
REMARK 465     SER B   121                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ASP A  71   CB  -  CG  -  OD1 ANGL. DEV. =   5.5 DEGREES          
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 SO4 B 122                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 122                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1BBZ   RELATED DB: PDB                                   
REMARK 900 WT STRUCTURE                                                         
DBREF  2O88 A   64   121  UNP    P00519   ABL1_HUMAN      64    121             
DBREF  2O88 B   64   121  UNP    P00519   ABL1_HUMAN      64    121             
DBREF  2O88 C    0    10  PDB    2O88     2O88             0     10             
DBREF  2O88 D    0    10  PDB    2O88     2O88             0     10             
SEQADV 2O88 ALA A  114  UNP  P00519    ASN   114 ENGINEERED                     
SEQADV 2O88 ALA B  114  UNP  P00519    ASN   114 ENGINEERED                     
SEQRES   1 A   58  ASN LEU PHE VAL ALA LEU TYR ASP PHE VAL ALA SER GLY          
SEQRES   2 A   58  ASP ASN THR LEU SER ILE THR LYS GLY GLU LYS LEU ARG          
SEQRES   3 A   58  VAL LEU GLY TYR ASN HIS ASN GLY GLU TRP CYS GLU ALA          
SEQRES   4 A   58  GLN THR LYS ASN GLY GLN GLY TRP VAL PRO SER ALA TYR          
SEQRES   5 A   58  ILE THR PRO VAL ASN SER                                      
SEQRES   1 B   58  ASN LEU PHE VAL ALA LEU TYR ASP PHE VAL ALA SER GLY          
SEQRES   2 B   58  ASP ASN THR LEU SER ILE THR LYS GLY GLU LYS LEU ARG          
SEQRES   3 B   58  VAL LEU GLY TYR ASN HIS ASN GLY GLU TRP CYS GLU ALA          
SEQRES   4 B   58  GLN THR LYS ASN GLY GLN GLY TRP VAL PRO SER ALA TYR          
SEQRES   5 B   58  ILE THR PRO VAL ASN SER                                      
SEQRES   1 C   11  ACE ALA PRO SER TYR SER PRO PRO PRO PRO PRO                  
SEQRES   1 D   11  ACE ALA PRO SER TYR SER PRO PRO PRO PRO PRO                  
HET    ACE  C   0       3                                                       
HET    ACE  D   0       3                                                       
HET    SO4  B 122       5                                                       
HET    SO4  A 122       5                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     SO4 SULFATE ION                                                      
FORMUL   3  ACE    2(C2 H4 O)                                                   
FORMUL   5  SO4    2(O4 S 2-)                                                   
FORMUL   7  HOH   *67(H2 O)                                                     
SHEET    1   A 5 GLY A 107  PRO A 112  0                                        
SHEET    2   A 5 TRP A  99  THR A 104 -1  N  CYS A 100   O  VAL A 111           
SHEET    3   A 5 LYS A  87  TYR A  93 -1  N  LEU A  91   O  GLU A 101           
SHEET    4   A 5 LEU A  65  ALA A  68 -1  N  PHE A  66   O  LEU A  88           
SHEET    5   A 5 ILE A 116  PRO A 118 -1  O  THR A 117   N  VAL A  67           
SHEET    1   B 5 GLY B 107  PRO B 112  0                                        
SHEET    2   B 5 TRP B  99  THR B 104 -1  N  ALA B 102   O  GLY B 109           
SHEET    3   B 5 LYS B  87  TYR B  93 -1  N  LEU B  91   O  GLU B 101           
SHEET    4   B 5 PHE B  66  ALA B  68 -1  N  PHE B  66   O  LEU B  88           
SHEET    5   B 5 ILE B 116  PRO B 118 -1  O  THR B 117   N  VAL B  67           
LINK         C   ACE C   0                 N   ALA C   1     1555   1555  1.33  
LINK         C   ACE D   0                 N   ALA D   1     1555   1555  1.33  
SITE     1 AC1  6 ARG A  89  ASN B  94  HIS B  95  HOH B 143                    
SITE     2 AC1  6 ACE D   0  ALA D   1                                          
SITE     1 AC2  6 ASN A  94  HIS A  95  HOH A 133  ARG B  89                    
SITE     2 AC2  6 ACE C   0  ALA C   1                                          
CRYST1   48.170   50.093   56.431  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      0.020760  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019963  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017721        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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