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Database: PDB
Entry: 6CCL
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Original site: 6CCL 
HEADER    TRANSFERASE/ANTIBIOTIC                  07-FEB-18   6CCL              
TITLE     CRYSTAL STRUCTURE OF E.COLI PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE    
TITLE    2 (PPAT/COAD) IN COMPLEX WITH 1-BENZYL-1H-IMIDAZO[4,5-B]PYRIDINE       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE;                    
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: DEPHOSPHO-COA PYROPHOSPHORYLASE,PANTETHEINE-PHOSPHATE       
COMPND   5 ADENYLYLTRANSFERASE,PPAT;                                            
COMPND   6 EC: 2.7.7.3;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI (STRAIN K12);                  
SOURCE   3 ORGANISM_TAXID: 83333;                                               
SOURCE   4 STRAIN: K12;                                                         
SOURCE   5 GENE: COAD, KDTB, YICA, B3634, JW3609;                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    PPAT COAD FBDD PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE GRAM-NEGATIVE   
KEYWDS   2 ANTIBACTERIAL ANTIBIOTIC, TRANSFERASE, TRANSFERASE-ANTIBIOTIC        
KEYWDS   3 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.MAMO,B.A.APPLETON                                                   
REVDAT   3   13-MAR-24 6CCL    1       REMARK                                   
REVDAT   2   09-MAY-18 6CCL    1       JRNL                                     
REVDAT   1   14-MAR-18 6CCL    0                                                
JRNL        AUTH   R.J.MOREAU,C.K.SKEPPER,B.A.APPLETON,A.BLECHSCHMIDT,          
JRNL        AUTH 2 C.J.BALIBAR,B.M.BENTON,J.E.DRUMM,B.Y.FENG,M.GENG,C.LI,       
JRNL        AUTH 3 M.K.LINDVALL,A.LINGEL,Y.LU,M.MAMO,W.MERGO,V.POLYAKOV,        
JRNL        AUTH 4 T.M.SMITH,K.TAKEOKA,K.UEHARA,L.WANG,J.R.WEI,A.H.WEISS,L.XIE, 
JRNL        AUTH 5 W.XU,Q.ZHANG,J.DE VICENTE                                    
JRNL        TITL   FRAGMENT-BASED DRUG DISCOVERY OF INHIBITORS OF               
JRNL        TITL 2 PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE FROM GRAM-NEGATIVE    
JRNL        TITL 3 BACTERIA.                                                    
JRNL        REF    J. MED. CHEM.                 V.  61  3309 2018              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   29498517                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.7B01691                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.77 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.7                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.77                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.85                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 39696                          
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)  : 0.166                          
REMARK   3   R VALUE            (WORKING SET)  : 0.164                          
REMARK   3   FREE R VALUE                      : 0.202                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.850                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1927                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.77                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.82                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 95.03                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2751                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2079                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2625                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2062                   
REMARK   3   BIN FREE R VALUE                        : 0.2442                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.58                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 126                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2490                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 66                                      
REMARK   3   SOLVENT ATOMS            : 321                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.15                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 0.00000                                              
REMARK   3    B33 (A**2) : 0.00000                                              
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 COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.200               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.101               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.101               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.095               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.098               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.964                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.944                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2721   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3712   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 932    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 60     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 443    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2721   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 353    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : 11     ; 1.000  ; HARMONIC            
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3630   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.93                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.13                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 16.36                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 16                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|2 - A|37 }                                         
REMARK   3    ORIGIN FOR THE GROUP (A):   20.7649  -13.1083   46.1513           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0314 T22:   -0.0375                                    
REMARK   3     T33:   -0.0077 T12:   -0.0033                                    
REMARK   3     T13:    0.0004 T23:   -0.0093                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0380 L22:    0.8511                                    
REMARK   3     L33:    0.5334 L12:    0.3906                                    
REMARK   3     L13:   -0.1201 L23:   -0.5217                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0081 S12:   -0.0869 S13:    0.0196                     
REMARK   3     S21:    0.0465 S22:    0.0457 S23:    0.1171                     
REMARK   3     S31:   -0.0396 S32:   -0.0848 S33:   -0.0376                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|38 - A|47 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   14.3381  -11.6422   28.4281           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0661 T22:   -0.0400                                    
REMARK   3     T33:    0.0381 T12:   -0.0647                                    
REMARK   3     T13:   -0.0635 T23:    0.0216                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4498 L22:    1.7260                                    
REMARK   3     L33:    1.5417 L12:   -0.9442                                    
REMARK   3     L13:    2.9104 L23:    0.0676                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0398 S12:    0.0822 S13:   -0.0857                     
REMARK   3     S21:   -0.2186 S22:    0.1119 S23:    0.2355                     
REMARK   3     S31:   -0.0604 S32:   -0.0022 S33:   -0.0721                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|48 - A|73 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   14.6991   -7.3537   42.3932           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0280 T22:   -0.0567                                    
REMARK   3     T33:    0.0619 T12:    0.0110                                    
REMARK   3     T13:   -0.0026 T23:   -0.0166                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.4170 L22:    2.3505                                    
REMARK   3     L33:    0.0315 L12:    0.4930                                    
REMARK   3     L13:   -0.6193 L23:   -0.3230                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0024 S12:   -0.0076 S13:    0.2765                     
REMARK   3     S21:    0.0532 S22:    0.0963 S23:    0.4566                     
REMARK   3     S31:   -0.0143 S32:   -0.1086 S33:   -0.0939                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|74 - A|92 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   28.2119   -9.0393   41.6011           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0088 T22:   -0.0579                                    
REMARK   3     T33:   -0.0154 T12:   -0.0093                                    
REMARK   3     T13:   -0.0059 T23:   -0.0044                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3216 L22:    3.6806                                    
REMARK   3     L33:    0.8350 L12:    0.1209                                    
REMARK   3     L13:   -0.3873 L23:   -0.9533                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0271 S12:   -0.0071 S13:    0.0650                     
REMARK   3     S21:    0.0251 S22:   -0.0636 S23:   -0.0206                     
REMARK   3     S31:   -0.0956 S32:   -0.0148 S33:    0.0366                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: { A|93 - A|109 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   33.9329  -17.3196   34.9094           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0183 T22:    0.0176                                    
REMARK   3     T33:    0.0007 T12:    0.0247                                    
REMARK   3     T13:   -0.0072 T23:   -0.0101                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.0297 L22:    3.7031                                    
REMARK   3     L33:    2.2015 L12:   -0.4169                                    
REMARK   3     L13:   -0.7837 L23:    0.0828                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0189 S12:    0.1835 S13:   -0.2770                     
REMARK   3     S21:   -0.0547 S22:   -0.0733 S23:    0.0615                     
REMARK   3     S31:   -0.0886 S32:   -0.0827 S33:    0.0544                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: { A|110 - A|128 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   25.9594  -20.6956   43.9808           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0023 T22:   -0.0210                                    
REMARK   3     T33:    0.0221 T12:    0.0085                                    
REMARK   3     T13:   -0.0192 T23:    0.0150                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5198 L22:    1.5706                                    
REMARK   3     L33:    0.3002 L12:    0.8956                                    
REMARK   3     L13:   -0.2892 L23:   -0.0580                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0650 S12:    0.0668 S13:   -0.1657                     
REMARK   3     S21:    0.0442 S22:   -0.0360 S23:   -0.1523                     
REMARK   3     S31:    0.0395 S32:    0.0550 S33:   -0.0290                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: { A|129 - A|138 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    9.4947  -24.4960   30.3147           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0054 T22:   -0.0194                                    
REMARK   3     T33:    0.0010 T12:   -0.0281                                    
REMARK   3     T13:    0.0035 T23:    0.0171                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.9924 L22:    0.5251                                    
REMARK   3     L33:    0.0000 L12:    0.1677                                    
REMARK   3     L13:   -0.9276 L23:    1.0934                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0087 S12:    0.0628 S13:    0.0273                     
REMARK   3     S21:   -0.0508 S22:    0.0215 S23:   -0.0289                     
REMARK   3     S31:   -0.1683 S32:    0.0849 S33:   -0.0128                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: { A|139 - A|160 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):    3.4153  -20.7632   37.7007           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0528 T22:   -0.0075                                    
REMARK   3     T33:    0.0747 T12:   -0.0138                                    
REMARK   3     T13:   -0.0064 T23:   -0.0049                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.9903 L22:    0.7844                                    
REMARK   3     L33:    0.6919 L12:    0.7289                                    
REMARK   3     L13:   -0.5175 L23:    0.4505                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0305 S12:    0.0550 S13:    0.4152                     
REMARK   3     S21:   -0.0091 S22:   -0.0402 S23:    0.2407                     
REMARK   3     S31:    0.0429 S32:   -0.2794 S33:    0.0707                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: { B|2 - B|15 }                                         
REMARK   3    ORIGIN FOR THE GROUP (A):   42.1382  -23.6421   55.9317           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0358 T22:   -0.0158                                    
REMARK   3     T33:   -0.0305 T12:    0.0191                                    
REMARK   3     T13:    0.0051 T23:    0.0115                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4692 L22:    0.0000                                    
REMARK   3     L33:    1.7603 L12:    1.6932                                    
REMARK   3     L13:   -0.8693 L23:   -0.6105                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0042 S12:   -0.0764 S13:   -0.0621                     
REMARK   3     S21:   -0.0008 S22:   -0.0923 S23:   -0.0895                     
REMARK   3     S31:   -0.0998 S32:    0.1598 S33:    0.0965                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: { B|16 - B|59 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   47.1837  -23.5732   55.6381           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0632 T22:    0.0215                                    
REMARK   3     T33:   -0.0434 T12:   -0.0016                                    
REMARK   3     T13:    0.0025 T23:    0.0168                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.1811 L22:    0.8509                                    
REMARK   3     L33:    2.0931 L12:   -1.1840                                    
REMARK   3     L13:   -1.1091 L23:   -0.0877                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.1353 S12:   -0.2865 S13:   -0.1643                     
REMARK   3     S21:    0.0348 S22:   -0.0207 S23:    0.0918                     
REMARK   3     S31:    0.0585 S32:    0.3172 S33:    0.1560                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: { B|60 - B|80 }                                        
REMARK   3    ORIGIN FOR THE GROUP (A):   40.2424  -25.2459   61.8990           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0233 T22:    0.0968                                    
REMARK   3     T33:   -0.0028 T12:   -0.0309                                    
REMARK   3     T13:    0.0040 T23:    0.0053                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4523 L22:    0.2839                                    
REMARK   3     L33:    2.5491 L12:    0.4068                                    
REMARK   3     L13:   -0.4008 L23:   -0.9196                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0248 S12:   -0.1475 S13:   -0.0950                     
REMARK   3     S21:    0.1604 S22:    0.0494 S23:   -0.0997                     
REMARK   3     S31:    0.0482 S32:   -0.0802 S33:   -0.0246                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: { B|81 - B|109 }                                       
REMARK   3    ORIGIN FOR THE GROUP (A):   32.3757  -28.7751   50.0970           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0326 T22:   -0.0618                                    
REMARK   3     T33:   -0.0463 T12:    0.0112                                    
REMARK   3     T13:   -0.0247 T23:    0.0055                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.1817 L22:    1.8195                                    
REMARK   3     L33:    2.7314 L12:    0.2706                                    
REMARK   3     L13:    0.4279 L23:    0.7867                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0858 S12:    0.2753 S13:   -0.2569                     
REMARK   3     S21:   -0.1419 S22:    0.1800 S23:   -0.0667                     
REMARK   3     S31:    0.1354 S32:    0.0945 S33:   -0.2658                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: { B|110 - B|128 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   37.9164  -22.2836   46.4662           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0098 T22:    0.0050                                    
REMARK   3     T33:   -0.0320 T12:    0.0106                                    
REMARK   3     T13:   -0.0158 T23:    0.0087                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.8347 L22:    0.7658                                    
REMARK   3     L33:    0.4219 L12:    1.0887                                    
REMARK   3     L13:   -0.5692 L23:   -0.6849                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0967 S12:    0.2193 S13:   -0.1319                     
REMARK   3     S21:   -0.0396 S22:   -0.0277 S23:   -0.0371                     
REMARK   3     S31:    0.0055 S32:    0.0321 S33:   -0.0690                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: { B|129 - B|137 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   55.1318  -33.3396   43.3095           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0198 T22:    0.0253                                    
REMARK   3     T33:    0.0803 T12:    0.0137                                    
REMARK   3     T13:   -0.0001 T23:    0.0171                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0497 L22:    1.2157                                    
REMARK   3     L33:    0.5402 L12:    1.3790                                    
REMARK   3     L13:   -1.7835 L23:   -0.6780                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0068 S12:   -0.0152 S13:   -0.0690                     
REMARK   3     S21:    0.1020 S22:   -0.0477 S23:    0.1078                     
REMARK   3     S31:    0.0775 S32:    0.0374 S33:    0.0409                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: { B|138 - B|159 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   60.7152  -26.5554   46.4942           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0869 T22:    0.0039                                    
REMARK   3     T33:   -0.0505 T12:    0.0104                                    
REMARK   3     T13:    0.0097 T23:    0.0195                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    4.3704 L22:    0.6034                                    
REMARK   3     L33:    0.7896 L12:   -0.8065                                    
REMARK   3     L13:   -0.1133 L23:    0.7330                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0175 S12:   -0.4309 S13:   -0.1850                     
REMARK   3     S21:   -0.0344 S22:   -0.0091 S23:    0.0312                     
REMARK   3     S31:    0.0503 S32:    0.1157 S33:   -0.0084                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: { A|201 }                                              
REMARK   3    ORIGIN FOR THE GROUP (A):   26.6678  -10.2687   32.0301           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0295 T22:   -0.0375                                    
REMARK   3     T33:    0.0089 T12:   -0.0504                                    
REMARK   3     T13:    0.0498 T23:    0.0085                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.0406 L22:    0.1913                                    
REMARK   3     L33:    0.0000 L12:   -0.1426                                    
REMARK   3     L13:    0.0924 L23:   -0.2419                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0053 S12:   -0.0162 S13:   -0.0027                     
REMARK   3     S21:    0.0052 S22:    0.0001 S23:    0.0115                     
REMARK   3     S31:    0.0044 S32:   -0.0058 S33:    0.0052                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6CCL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000232526.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-MAY-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9774                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS 0.5.31                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 39709                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.770                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 36.090                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : 0.06700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.77                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.87                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.67100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.27                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.88                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.3 M AMMONIUM SULFATE, 0.2 M            
REMARK 280  POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE, VAPOR DIFFUSION,    
REMARK 280  HANGING DROP, TEMPERATURE 291K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 3                            
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   Z,X,Y                                                   
REMARK 290       6555   Z,-X,-Y                                                 
REMARK 290       7555   -Z,-X,Y                                                 
REMARK 290       8555   -Z,X,-Y                                                 
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z,-X                                                 
REMARK 290      11555   Y,-Z,-X                                                 
REMARK 290      12555   -Y,-Z,X                                                 
REMARK 290      13555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290      14555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290      15555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290      16555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290      17555   Z+1/2,X+1/2,Y+1/2                                       
REMARK 290      18555   Z+1/2,-X+1/2,-Y+1/2                                     
REMARK 290      19555   -Z+1/2,-X+1/2,Y+1/2                                     
REMARK 290      20555   -Z+1/2,X+1/2,-Y+1/2                                     
REMARK 290      21555   Y+1/2,Z+1/2,X+1/2                                       
REMARK 290      22555   -Y+1/2,Z+1/2,-X+1/2                                     
REMARK 290      23555   Y+1/2,-Z+1/2,-X+1/2                                     
REMARK 290      24555   -Y+1/2,-Z+1/2,X+1/2                                     
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  13  1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY3  13  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY1  14 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY3  14  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY1  15 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY2  15  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY1  16  1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY2  16  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY1  17  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY2  17  1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY3  17  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY1  18  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY2  18 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY3  18  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY1  19  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY2  19 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY3  19  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY1  20  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY2  20  1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY3  20  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY1  21  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY2  21  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY3  21  1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY1  22  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY2  22  0.000000  0.000000  1.000000       67.52500            
REMARK 290   SMTRY3  22 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY1  23  0.000000  1.000000  0.000000       67.52500            
REMARK 290   SMTRY2  23  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY3  23 -1.000000  0.000000  0.000000       67.52500            
REMARK 290   SMTRY1  24  0.000000 -1.000000  0.000000       67.52500            
REMARK 290   SMTRY2  24  0.000000  0.000000 -1.000000       67.52500            
REMARK 290   SMTRY3  24  1.000000  0.000000  0.000000       67.52500            
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: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 21270 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 33880 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -454.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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   BIOMT1   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3   3  1.000000  0.000000  0.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: 24-MERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 76750 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 143840 ANGSTROM**2                      
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -1395.0 KCAL/MOL                      
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   6  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT2   6 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   7  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT2   8  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  10  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT3  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  11  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  11  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT1  12  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT3  12  1.000000  0.000000  0.000000        0.00000            
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1  13  1.000000  0.000000  0.000000      -67.52500            
REMARK 350   BIOMT2  13  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT3  13  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT1  14 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT2  14  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT3  14  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT1  15 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT2  15  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT3  15  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT1  16  1.000000  0.000000  0.000000      -67.52500            
REMARK 350   BIOMT2  16  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT3  16  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT1  17  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT2  17  1.000000  0.000000  0.000000      -67.52500            
REMARK 350   BIOMT3  17  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT1  18  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT2  18 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT3  18  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT1  19  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT2  19 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT3  19  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT1  20  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT2  20  1.000000  0.000000  0.000000      -67.52500            
REMARK 350   BIOMT3  20  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT1  21  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT2  21  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT3  21  1.000000  0.000000  0.000000      -67.52500            
REMARK 350   BIOMT1  22  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT2  22  0.000000  0.000000  1.000000      -67.52500            
REMARK 350   BIOMT3  22 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT1  23  0.000000  1.000000  0.000000       67.52500            
REMARK 350   BIOMT2  23  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT3  23 -1.000000  0.000000  0.000000       67.52500            
REMARK 350   BIOMT1  24  0.000000 -1.000000  0.000000      -67.52500            
REMARK 350   BIOMT2  24  0.000000  0.000000 -1.000000       67.52500            
REMARK 350   BIOMT3  24  1.000000  0.000000  0.000000      -67.52500            
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     MET A     1                                                      
REMARK 465     ASP A   161                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ASP B   161                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLN A   2    CG   CD   OE1  NE2                                  
REMARK 470     LYS B  42    CG   CD   CE   NZ                                   
REMARK 470     LYS B  43    CG   CD   CE   NZ                                   
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     SER A  130   N    CA   C    O    CB   OG                         
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    ASP A  12       76.43   -115.83                                   
REMARK 500    ARG A  91      -66.32    -97.24                                   
REMARK 500    MET A 110       84.43   -151.03                                   
REMARK 500    ASP B  12       74.96   -117.78                                   
REMARK 500    SER B  39       74.66   -119.97                                   
REMARK 500    GLN B 139       38.58     70.45                                   
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 EXG A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 204                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 205                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 206                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EXG B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 203                 
DBREF  6CCL A    2   159  UNP    P0A6I6   COAD_ECOLI       2    159             
DBREF  6CCL B    2   159  UNP    P0A6I6   COAD_ECOLI       2    159             
SEQADV 6CCL MET A    1  UNP  P0A6I6              INITIATING METHIONINE          
SEQADV 6CCL VAL A  160  UNP  P0A6I6              EXPRESSION TAG                 
SEQADV 6CCL ASP A  161  UNP  P0A6I6              EXPRESSION TAG                 
SEQADV 6CCL MET B    1  UNP  P0A6I6              INITIATING METHIONINE          
SEQADV 6CCL VAL B  160  UNP  P0A6I6              EXPRESSION TAG                 
SEQADV 6CCL ASP B  161  UNP  P0A6I6              EXPRESSION TAG                 
SEQRES   1 A  161  MET GLN LYS ARG ALA ILE TYR PRO GLY THR PHE ASP PRO          
SEQRES   2 A  161  ILE THR ASN GLY HIS ILE ASP ILE VAL THR ARG ALA THR          
SEQRES   3 A  161  GLN MET PHE ASP HIS VAL ILE LEU ALA ILE ALA ALA SER          
SEQRES   4 A  161  PRO SER LYS LYS PRO MET PHE THR LEU GLU GLU ARG VAL          
SEQRES   5 A  161  ALA LEU ALA GLN GLN ALA THR ALA HIS LEU GLY ASN VAL          
SEQRES   6 A  161  GLU VAL VAL GLY PHE SER ASP LEU MET ALA ASN PHE ALA          
SEQRES   7 A  161  ARG ASN GLN HIS ALA THR VAL LEU ILE ARG GLY LEU ARG          
SEQRES   8 A  161  ALA VAL ALA ASP PHE GLU TYR GLU MET GLN LEU ALA HIS          
SEQRES   9 A  161  MET ASN ARG HIS LEU MET PRO GLU LEU GLU SER VAL PHE          
SEQRES  10 A  161  LEU MET PRO SER LYS GLU TRP SER PHE ILE SER SER SER          
SEQRES  11 A  161  LEU VAL LYS GLU VAL ALA ARG HIS GLN GLY ASP VAL THR          
SEQRES  12 A  161  HIS PHE LEU PRO GLU ASN VAL HIS GLN ALA LEU MET ALA          
SEQRES  13 A  161  LYS LEU ALA VAL ASP                                          
SEQRES   1 B  161  MET GLN LYS ARG ALA ILE TYR PRO GLY THR PHE ASP PRO          
SEQRES   2 B  161  ILE THR ASN GLY HIS ILE ASP ILE VAL THR ARG ALA THR          
SEQRES   3 B  161  GLN MET PHE ASP HIS VAL ILE LEU ALA ILE ALA ALA SER          
SEQRES   4 B  161  PRO SER LYS LYS PRO MET PHE THR LEU GLU GLU ARG VAL          
SEQRES   5 B  161  ALA LEU ALA GLN GLN ALA THR ALA HIS LEU GLY ASN VAL          
SEQRES   6 B  161  GLU VAL VAL GLY PHE SER ASP LEU MET ALA ASN PHE ALA          
SEQRES   7 B  161  ARG ASN GLN HIS ALA THR VAL LEU ILE ARG GLY LEU ARG          
SEQRES   8 B  161  ALA VAL ALA ASP PHE GLU TYR GLU MET GLN LEU ALA HIS          
SEQRES   9 B  161  MET ASN ARG HIS LEU MET PRO GLU LEU GLU SER VAL PHE          
SEQRES  10 B  161  LEU MET PRO SER LYS GLU TRP SER PHE ILE SER SER SER          
SEQRES  11 B  161  LEU VAL LYS GLU VAL ALA ARG HIS GLN GLY ASP VAL THR          
SEQRES  12 B  161  HIS PHE LEU PRO GLU ASN VAL HIS GLN ALA LEU MET ALA          
SEQRES  13 B  161  LYS LEU ALA VAL ASP                                          
HET    EXG  A 201      16                                                       
HET    SO4  A 202       5                                                       
HET    SO4  A 203       5                                                       
HET    SO4  A 204       5                                                       
HET    SO4  A 205       5                                                       
HET    DMS  A 206       4                                                       
HET    EXG  B 201      16                                                       
HET    SO4  B 202       5                                                       
HET    SO4  B 203       5                                                       
HETNAM     EXG 1-BENZYL-1H-IMIDAZO[4,5-B]PYRIDINE                               
HETNAM     SO4 SULFATE ION                                                      
HETNAM     DMS DIMETHYL SULFOXIDE                                               
FORMUL   3  EXG    2(C13 H11 N3)                                                
FORMUL   4  SO4    6(O4 S 2-)                                                   
FORMUL   8  DMS    C2 H6 O S                                                    
FORMUL  12  HOH   *321(H2 O)                                                    
HELIX    1 AA1 THR A   15  PHE A   29  1                                  15    
HELIX    2 AA2 SER A   39  LYS A   43  5                                   5    
HELIX    3 AA3 THR A   47  ALA A   60  1                                  14    
HELIX    4 AA4 LEU A   73  GLN A   81  1                                   9    
HELIX    5 AA5 ALA A   92  MET A  110  1                                  19    
HELIX    6 AA6 SER A  121  SER A  125  5                                   5    
HELIX    7 AA7 SER A  128  HIS A  138  1                                  11    
HELIX    8 AA8 VAL A  142  LEU A  146  5                                   5    
HELIX    9 AA9 PRO A  147  ALA A  159  1                                  13    
HELIX   10 AB1 THR B   15  PHE B   29  1                                  15    
HELIX   11 AB2 THR B   47  ALA B   60  1                                  14    
HELIX   12 AB3 LEU B   73  GLN B   81  1                                   9    
HELIX   13 AB4 ALA B   92  MET B  110  1                                  19    
HELIX   14 AB5 SER B  121  SER B  125  5                                   5    
HELIX   15 AB6 SER B  128  HIS B  138  1                                  11    
HELIX   16 AB7 VAL B  142  LEU B  146  5                                   5    
HELIX   17 AB8 PRO B  147  VAL B  160  1                                  14    
SHEET    1 AA110 VAL A  65  PHE A  70  0                                        
SHEET    2 AA110 HIS A  31  ALA A  37  1  N  LEU A  34   O  GLU A  66           
SHEET    3 AA110 ARG A   4  GLY A   9  1  N  TYR A   7   O  ILE A  33           
SHEET    4 AA110 VAL A  85  GLY A  89  1  O  ILE A  87   N  ILE A   6           
SHEET    5 AA110 GLU A 114  LEU A 118  1  O  VAL A 116   N  LEU A  86           
SHEET    6 AA110 GLU B 114  LEU B 118 -1  O  PHE B 117   N  PHE A 117           
SHEET    7 AA110 VAL B  85  GLY B  89  1  N  LEU B  86   O  VAL B 116           
SHEET    8 AA110 ARG B   4  GLY B   9  1  N  ILE B   6   O  ILE B  87           
SHEET    9 AA110 HIS B  31  ALA B  37  1  O  ILE B  33   N  TYR B   7           
SHEET   10 AA110 VAL B  65  PHE B  70  1  O  VAL B  68   N  ILE B  36           
CISPEP   1 ASP A   12    PRO A   13          0        -3.82                     
CISPEP   2 ASP B   12    PRO B   13          0        -2.97                     
SITE     1 AC1  7 ALA A  37  LEU A  73  MET A  74  LEU A 102                    
SITE     2 AC1  7 GLU A 134  SO4 A 203  HOH A 345                               
SITE     1 AC2  7 SER A 121  LYS A 122  HOH A 312  HOH A 313                    
SITE     2 AC2  7 HOH A 335  HIS B 104  ARG B 107                               
SITE     1 AC3  8 GLY A   9  THR A  10  LYS A  42  ARG A  88                    
SITE     2 AC3  8 EXG A 201  HOH A 308  HOH A 374  HOH A 395                    
SITE     1 AC4  9 HIS A  18  ARG A  91  SER A 128  SER A 129                    
SITE     2 AC4  9 DMS A 206  HOH A 301  HOH A 308  HOH A 319                    
SITE     3 AC4  9 HOH A 374                                                     
SITE     1 AC5  8 SER A  39  PRO A  40  SER A  41  GLU A 134                    
SITE     2 AC5  8 ARG A 137  HIS A 138  HOH A 380  HOH A 411                    
SITE     1 AC6  6 TYR A   7  PRO A   8  ARG A  88  GLY A  89                    
SITE     2 AC6  6 SO4 A 204  HOH A 306                                          
SITE     1 AC7  8 GLY B   9  THR B  10  ALA B  37  LEU B  73                    
SITE     2 AC7  8 MET B  74  LEU B 102  GLU B 134  HOH B 332                    
SITE     1 AC8  8 HIS A 104  ARG A 107  SER B 121  LYS B 122                    
SITE     2 AC8  8 HOH B 301  HOH B 303  HOH B 306  HOH B 322                    
SITE     1 AC9  6 HIS B  18  ARG B  91  SER B 128  SER B 129                    
SITE     2 AC9  6 HOH B 312  HOH B 329                                          
CRYST1  135.050  135.050  135.050  90.00  90.00  90.00 I 2 3        48          
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      0.007405  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007405  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007405        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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