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Database: PDB
Entry: 3BR8
LinkDB: 3BR8
Original site: 3BR8 
HEADER    HYDROLASE                               21-DEC-07   3BR8              
TITLE     CRYSTAL STRUCTURE OF ACYLPHOSPHATASE FROM BACILLUS SUBTILIS           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROBABLE ACYLPHOSPHATASE;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: ACYLPHOSPHATE PHOSPHOHYDROLASE, YFLL;                       
COMPND   5 EC: 3.6.1.7;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 STRAIN: 168;                                                         
SOURCE   4 GENE: YFLL;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET-21A                                   
KEYWDS    ACYLPHOSPHATASE, ACP, YFLL, HYDROLASE                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.LI,J.C.HU,B.XIA,X.D.SU                                              
REVDAT   4   25-OCT-17 3BR8    1       REMARK                                   
REVDAT   3   13-JUL-11 3BR8    1       VERSN                                    
REVDAT   2   24-FEB-09 3BR8    1       VERSN                                    
REVDAT   1   24-JUN-08 3BR8    0                                                
JRNL        AUTH   J.C.HU,D.LI,X.D.SU,C.W.JIN,B.XIA                             
JRNL        TITL   CONFORMATIONAL TRANSITIONS REVEALED BY STRUCTURES OF         
JRNL        TITL 2 ACYLPHOSPHATASE FROM BACILLUS SUBTILIS IN DIFFERENT STATES   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.33 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0005                                      
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) : 1.33                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.79                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 18408                          
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) : 0.192                           
REMARK   3   R VALUE            (WORKING SET) : 0.190                           
REMARK   3   FREE R VALUE                     : 0.225                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 945                             
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) : 1.33                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.36                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1211                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 95.33                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3300                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 74                           
REMARK   3   BIN FREE R VALUE                    : 0.3460                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 702                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 11                                      
REMARK   3   SOLVENT ATOMS            : 105                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.82                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.19000                                              
REMARK   3    B22 (A**2) : -0.07000                                             
REMARK   3    B33 (A**2) : -0.12000                                             
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): 0.064         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.067         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.041         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.080         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.963                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.947                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   736 ; 0.008 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   994 ; 1.271 ; 1.950       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):    93 ; 6.139 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    36 ;34.587 ;23.611       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   124 ;11.651 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     6 ;13.042 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   107 ; 0.089 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   559 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   348 ; 0.290 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   491 ; 0.314 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    70 ; 0.090 ; 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):    42 ; 0.151 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    27 ; 0.123 ; 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):   448 ; 0.673 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   720 ; 1.043 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   288 ; 1.222 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   272 ; 1.684 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
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     1        A     5                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.8560  -2.4400  33.3920              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0175 T22:   0.0309                                     
REMARK   3      T33:   0.0784 T12:   0.0206                                     
REMARK   3      T13:   0.0163 T23:  -0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5526 L22:   3.9058                                     
REMARK   3      L33:  11.7927 L12:   0.6362                                     
REMARK   3      L13:   0.8594 L23:  -0.8169                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1633 S12:   0.2206 S13:  -0.5309                       
REMARK   3      S21:  -0.1439 S22:   0.1223 S23:  -0.1467                       
REMARK   3      S31:   0.3482 S32:   0.1412 S33:   0.0409                       
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     6        A    11                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.0590   5.7850  47.6220              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0077 T22:   0.0470                                     
REMARK   3      T33:   0.0338 T12:   0.0072                                     
REMARK   3      T13:  -0.0325 T23:   0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7232 L22:  11.7025                                     
REMARK   3      L33:   6.4029 L12:  -3.9727                                     
REMARK   3      L13:  -3.1910 L23:   5.9831                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1304 S12:  -0.0785 S13:   0.1454                       
REMARK   3      S21:   0.6726 S22:  -0.0206 S23:  -0.1000                       
REMARK   3      S31:   0.0575 S32:  -0.0307 S33:   0.1509                       
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    12        A    20                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.0070  10.3990  42.6950              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0052 T22:   0.0612                                     
REMARK   3      T33:   0.0658 T12:   0.0128                                     
REMARK   3      T13:   0.0092 T23:  -0.0005                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0561 L22:   2.0845                                     
REMARK   3      L33:   1.7798 L12:  -0.6404                                     
REMARK   3      L13:  -0.0854 L23:   0.6498                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0554 S12:  -0.0212 S13:  -0.0349                       
REMARK   3      S21:   0.1641 S22:   0.0736 S23:   0.0575                       
REMARK   3      S31:  -0.0022 S32:   0.0561 S33:  -0.0182                       
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    21        A    36                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.7500   6.2560  33.3490              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0035 T22:   0.0631                                     
REMARK   3      T33:   0.0749 T12:   0.0006                                     
REMARK   3      T13:   0.0006 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2582 L22:   1.3153                                     
REMARK   3      L33:   1.5813 L12:  -0.0259                                     
REMARK   3      L13:  -0.0023 L23:  -0.3794                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0017 S12:   0.0389 S13:  -0.0435                       
REMARK   3      S21:  -0.0095 S22:   0.0140 S23:   0.0371                       
REMARK   3      S31:   0.0460 S32:  -0.0369 S33:  -0.0122                       
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    37        A    41                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.6780  -0.7860  49.6640              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1455 T22:   0.0143                                     
REMARK   3      T33:   0.0124 T12:   0.0647                                     
REMARK   3      T13:   0.0848 T23:   0.0444                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1841 L22:  15.2473                                     
REMARK   3      L33:   1.7838 L12:  -1.8765                                     
REMARK   3      L13:   1.6312 L23:   2.7005                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4333 S12:  -0.1633 S13:  -0.1444                       
REMARK   3      S21:   1.6318 S22:   0.5089 S23:   0.7850                       
REMARK   3      S31:   0.6243 S32:   0.2478 S33:  -0.0756                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    42        A    47                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.0060   0.1610  37.3860              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0003 T22:   0.0338                                     
REMARK   3      T33:   0.0729 T12:   0.0070                                     
REMARK   3      T13:   0.0005 T23:   0.0077                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0052 L22:   0.2674                                     
REMARK   3      L33:  10.1481 L12:   0.1044                                     
REMARK   3      L13:  -2.0399 L23:  -1.3369                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0902 S12:  -0.0101 S13:  -0.1946                       
REMARK   3      S21:  -0.0617 S22:   0.0052 S23:  -0.0440                       
REMARK   3      S31:   0.3425 S32:   0.1413 S33:   0.0850                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    48        A    59                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.5440   7.1180  32.6740              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0068 T22:   0.0843                                     
REMARK   3      T33:   0.0794 T12:  -0.0059                                     
REMARK   3      T13:   0.0001 T23:   0.0151                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4743 L22:   1.8967                                     
REMARK   3      L33:   2.6187 L12:  -0.1376                                     
REMARK   3      L13:   1.0124 L23:   0.0822                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0108 S12:   0.1120 S13:   0.0041                       
REMARK   3      S21:   0.0184 S22:  -0.0372 S23:  -0.1210                       
REMARK   3      S31:  -0.0150 S32:   0.2095 S33:   0.0480                       
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 :   A    60        A    65                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.8020  13.8610  42.4630              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0182 T22:   0.0381                                     
REMARK   3      T33:   0.0660 T12:  -0.0043                                     
REMARK   3      T13:   0.0021 T23:  -0.0227                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.2941 L22:   3.9917                                     
REMARK   3      L33:   5.7411 L12:  -6.4102                                     
REMARK   3      L13:  -6.6333 L23:   4.1427                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0122 S12:  -0.0774 S13:   0.2769                       
REMARK   3      S21:  -0.1780 S22:   0.0417 S23:  -0.1542                       
REMARK   3      S31:  -0.1983 S32:   0.2783 S33:  -0.0539                       
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 :   A    66        A    71                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.1340  12.3550  49.1530              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0141 T22:   0.0216                                     
REMARK   3      T33:   0.0664 T12:   0.0352                                     
REMARK   3      T13:  -0.0733 T23:  -0.0408                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.2555 L22:  17.9314                                     
REMARK   3      L33:   0.6011 L12:  -5.7784                                     
REMARK   3      L13:  -0.6806 L23:   0.4855                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1496 S12:  -0.3130 S13:   0.2615                       
REMARK   3      S21:   0.8808 S22:   0.3216 S23:  -1.1053                       
REMARK   3      S31:   0.1137 S32:   0.1246 S33:  -0.1720                       
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 :   A    72        A    77                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.8240  -1.1710  40.1160              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0567 T22:   0.0680                                     
REMARK   3      T33:   0.0793 T12:   0.0225                                     
REMARK   3      T13:  -0.0082 T23:   0.0384                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2024 L22:  18.7987                                     
REMARK   3      L33:  33.1447 L12:  -8.5607                                     
REMARK   3      L13:  -8.3119 L23:  21.2171                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0397 S12:  -0.4955 S13:   0.0156                       
REMARK   3      S21:  -0.1255 S22:   0.1615 S23:  -0.3477                       
REMARK   3      S31:  -0.0712 S32:   0.2361 S33:  -0.1217                       
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 :   A    78        A    84                          
REMARK   3    ORIGIN FOR THE GROUP (A):   4.2350  -5.5980  28.0440              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0385 T22:   0.1055                                     
REMARK   3      T33:   0.2481 T12:  -0.0348                                     
REMARK   3      T13:   0.0147 T23:  -0.0795                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  37.7157 L22:   5.8800                                     
REMARK   3      L33:  13.7665 L12:  -5.9782                                     
REMARK   3      L13:  13.4781 L23:   4.5078                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5394 S12:   0.1722 S13:  -1.9905                       
REMARK   3      S21:   0.0274 S22:  -0.1343 S23:   0.1548                       
REMARK   3      S31:   0.7483 S32:  -0.3545 S33:  -0.4051                       
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 :   A    85        A    90                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.7170   1.9790  35.0150              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0231 T22:   0.0486                                     
REMARK   3      T33:   0.0857 T12:  -0.0324                                     
REMARK   3      T13:  -0.0093 T23:   0.0096                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.2074 L22:   2.9881                                     
REMARK   3      L33:  10.9263 L12:  -1.8034                                     
REMARK   3      L13:  -5.6359 L23:   0.3012                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1264 S12:   0.1013 S13:  -0.4652                       
REMARK   3      S21:   0.1479 S22:  -0.0445 S23:   0.2196                       
REMARK   3      S31:   0.1915 S32:  -0.6402 S33:   0.1709                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3BR8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-DEC-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000045867.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : BSRF                               
REMARK 200  BEAMLINE                       : 3W1A                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.1                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 66430                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.87                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 50MM PHOSPHATE BUFFER, PH 5.5, LIQUID    
REMARK 280  DIFFUSION, TEMPERATURE 277K                                         
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       13.42850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       29.78350            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.13500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       29.78350            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       13.42850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.13500            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 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     SER A    91                                                      
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     LYS A  68    CE   NZ                                             
REMARK 470     ARG A  78    CB   CG   CD   NE   CZ   NH1  NH2                   
REMARK 470     SER A  79    OG                                                  
REMARK 470     GLU A  81    CG   CD   OE1  OE2                                  
REMARK 470     ARG A  85    CD   NE   CZ   NH1  NH2                             
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OE2  GLU A    47     CD2  LEU A    80              1.48            
REMARK 500   CD   GLU A    47     CD2  LEU A    80              2.06            
REMARK 500   OE2  GLU A    47     CG   LEU A    80              2.11            
REMARK 500   OE2  GLU A    47     CB   LEU A    80              2.18            
REMARK 500   CG   GLU A    47     CD2  LEU A    80              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    PHE A  66       -4.88     73.59                                   
REMARK 500    ARG A  85      158.26     70.33                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 92                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 93                  
DBREF  3BR8 A    1    91  UNP    O35031   ACYP_BACSU       1     91             
SEQRES   1 A   91  MET LEU GLN TYR ARG ILE ILE VAL ASP GLY ARG VAL GLN          
SEQRES   2 A   91  GLY VAL GLY PHE ARG TYR PHE VAL GLN MET GLU ALA ASP          
SEQRES   3 A   91  LYS ARG LYS LEU ALA GLY TRP VAL LYS ASN ARG ASP ASP          
SEQRES   4 A   91  GLY ARG VAL GLU ILE LEU ALA GLU GLY PRO GLU ASN ALA          
SEQRES   5 A   91  LEU GLN SER PHE VAL GLU ALA VAL LYS ASN GLY SER PRO          
SEQRES   6 A   91  PHE SER LYS VAL THR ASP ILE SER VAL THR GLU SER ARG          
SEQRES   7 A   91  SER LEU GLU GLY HIS HIS ARG PHE SER ILE VAL TYR SER          
HET    PO4  A  92       5                                                       
HET    GOL  A  93       6                                                       
HETNAM     PO4 PHOSPHATE ION                                                    
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  PO4    O4 P 3-                                                      
FORMUL   3  GOL    C3 H8 O3                                                     
FORMUL   4  HOH   *105(H2 O)                                                    
HELIX    1   1 GLY A   16  ARG A   28  1                                  13    
HELIX    2   2 PRO A   49  GLY A   63  1                                  15    
SHEET    1   A 5 LYS A  68  SER A  77  0                                        
SHEET    2   A 5 LEU A   2  ARG A  11 -1  N  ARG A   5   O  THR A  75           
SHEET    3   A 5 VAL A  42  GLY A  48 -1  O  ALA A  46   N  TYR A   4           
SHEET    4   A 5 ALA A  31  ASN A  36 -1  N  LYS A  35   O  GLU A  43           
SHEET    5   A 5 PHE A  86  ILE A  88  1  O  SER A  87   N  GLY A  32           
SITE     1 AC1  9 GLN A  13  GLY A  14  GLY A  16  PHE A  17                    
SITE     2 AC1  9 ARG A  18  ASN A  36  HOH A  95  HOH A 103                    
SITE     3 AC1  9 HOH A 173                                                     
SITE     1 AC2  7 GLY A  16  ARG A  18  TYR A  19  LYS A  29                    
SITE     2 AC2  7 GLU A  58  LYS A  61  HOH A 189                               
CRYST1   26.857   48.270   59.567  90.00  90.00  90.00 P 21 21 21    4          
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      0.037234  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020717  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016788        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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