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Database: PDB
Entry: 3BPU
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Original site: 3BPU 
HEADER    TRANSFERASE                             19-DEC-07   3BPU              
TITLE     CRYSTAL STRUCTURE OF THE 3RD PDZ DOMAIN OF HUMAN MEMBRANE ASSOCIATED  
TITLE    2 GUANYLATE KINASE, C677S AND C709S DOUBLE MUTANT                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MEMBRANE-ASSOCIATED GUANYLATE KINASE, WW AND PDZ DOMAIN-   
COMPND   3 CONTAINING PROTEIN 1;                                                
COMPND   4 CHAIN: A;                                                            
COMPND   5 FRAGMENT: 3RD PDZ DOMAIN: RESIDUES 640-721;                          
COMPND   6 SYNONYM: BAI1-ASSOCIATED PROTEIN 1, BAP-1, MEMBRANE-ASSOCIATED       
COMPND   7 GUANYLATE KINASE INVERTED 1, MAGI-1, ATROPHIN-1-INTERACTING PROTEIN  
COMPND   8 3, AIP3, WW DOMAIN-CONTAINING PROTEIN 3, WWP3, TRINUCLEOTIDE REPEAT- 
COMPND   9 CONTAINING GENE 19 PROTEIN;                                          
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 TISSUE: BRAIN;                                                       
SOURCE   6 GENE: MAGI1, BAIAP1, BAP1, TNRC19;                                   
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)-R3-PRARE2;                       
SOURCE  10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PNIC28-BSA4                               
KEYWDS    PDZ, MEMBRANE ASSOCIATED GUANYLATE KINASE, STRUCTURAL GENOMICS        
KEYWDS   2 CONSORTIUM, SGC, ATP-BINDING, CELL JUNCTION, NUCLEOTIDE-BINDING,     
KEYWDS   3 PHOSPHOPROTEIN, TIGHT JUNCTION, TRANSFERASE                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.S.PILKA,V.HOZJAN,C.COOPER,A.C.W.PIKE,J.ELKINS,D.A.DOYLE,F.VON       
AUTHOR   2 DELFT,C.H.ARROWSMITH,A.M.EDWARDS,J.WEIGELT,U.OPPERMANN,STRUCTURAL    
AUTHOR   3 GENOMICS CONSORTIUM (SGC)                                            
REVDAT   5   20-OCT-21 3BPU    1       REMARK SEQADV                            
REVDAT   4   25-OCT-17 3BPU    1       REMARK                                   
REVDAT   3   13-JUL-11 3BPU    1       VERSN                                    
REVDAT   2   24-FEB-09 3BPU    1       VERSN                                    
REVDAT   1   08-JAN-08 3BPU    0                                                
JRNL        AUTH   E.S.PILKA,V.HOZJAN,C.COOPER,A.C.W.PIKE,J.ELKINS,D.A.DOYLE,   
JRNL        AUTH 2 F.VON DELFT,C.H.ARROWSMITH,A.M.EDWARDS,J.WEIGELT,U.OPPERMANN 
JRNL        TITL   CRYSTAL STRUCTURE OF THE 3RD PDZ DOMAIN OF HUMAN MEMBRANE    
JRNL        TITL 2 ASSOCIATED GUANYLATE KINASE, C677S AND C709S DOUBLE MUTANT.  
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.4.0066                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 28.74                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 10446                          
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) : 0.204                           
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.251                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 515                             
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) : 1.60                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.64                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 753                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2960                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 43                           
REMARK   3   BIN FREE R VALUE                    : 0.2830                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 630                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 2                                       
REMARK   3   SOLVENT ATOMS            : 72                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.88                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 2.32000                                              
REMARK   3    B22 (A**2) : -0.12000                                             
REMARK   3    B33 (A**2) : -2.20000                                             
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): 0.101         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.107         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.083         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.335         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.961                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.948                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):   641 ; 0.016 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):   420 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):   865 ; 1.597 ; 1.975       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  1043 ; 0.916 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):    84 ; 5.983 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    25 ;45.389 ;26.000       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   116 ;11.723 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     3 ;10.265 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   106 ; 0.095 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   708 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   107 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
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):   423 ; 3.592 ; 3.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   178 ; 1.084 ; 3.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   680 ; 4.862 ; 5.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   218 ; 6.953 ; 8.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   185 ; 8.178 ;11.000       
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  : 5                                          
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   638        A   647                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.5428  11.8708 -18.1926              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0749 T22:   0.1190                                     
REMARK   3      T33:   0.0747 T12:  -0.0441                                     
REMARK   3      T13:   0.0068 T23:   0.0274                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.0599 L22:   9.0591                                     
REMARK   3      L33:   2.4342 L12:  -7.6887                                     
REMARK   3      L13:   1.7396 L23:  -1.2392                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0477 S12:   0.5904 S13:   0.5058                       
REMARK   3      S21:   0.0334 S22:  -0.2552 S23:  -0.3474                       
REMARK   3      S31:  -0.3868 S32:   0.1413 S33:   0.2075                       
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   648        A   656                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.7593   3.8055  -5.1144              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0730 T22:   0.0820                                     
REMARK   3      T33:   0.0161 T12:  -0.0480                                     
REMARK   3      T13:  -0.1494 T23:   0.0168                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.6776 L22:   5.1340                                     
REMARK   3      L33:  10.0068 L12:  -4.2509                                     
REMARK   3      L13:  -2.9808 L23:   2.1520                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4186 S12:  -0.0760 S13:   0.1693                       
REMARK   3      S21:   0.0645 S22:   0.2330 S23:  -0.2096                       
REMARK   3      S31:  -0.4437 S32:   0.8075 S33:   0.1856                       
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   657        A   677                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.3872  12.3012  -5.6034              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3334 T22:  -0.0039                                     
REMARK   3      T33:  -0.0522 T12:  -0.0330                                     
REMARK   3      T13:  -0.0750 T23:   0.0024                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5157 L22:   8.9124                                     
REMARK   3      L33:   4.3218 L12:   0.5867                                     
REMARK   3      L13:   0.1321 L23:   0.0149                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.4038 S12:   0.1469 S13:  -0.0553                       
REMARK   3      S21:   1.4289 S22:  -0.2165 S23:  -0.3523                       
REMARK   3      S31:  -0.3306 S32:   0.2911 S33:  -0.1872                       
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   678        A   691                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.9273  10.1601 -13.3678              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0330 T22:   0.1223                                     
REMARK   3      T33:   0.0707 T12:  -0.0077                                     
REMARK   3      T13:  -0.0034 T23:   0.0029                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.7544 L22:   6.3826                                     
REMARK   3      L33:   3.9391 L12:   0.6312                                     
REMARK   3      L13:   0.9911 L23:   1.7093                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0234 S12:  -0.0041 S13:   0.0325                       
REMARK   3      S21:   0.1250 S22:   0.1256 S23:  -0.4539                       
REMARK   3      S31:  -0.1821 S32:   0.2730 S33:  -0.1022                       
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   692        A   725                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.8158   5.4284 -10.8120              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0548 T22:   0.0934                                     
REMARK   3      T33:   0.0532 T12:  -0.0047                                     
REMARK   3      T13:  -0.0039 T23:  -0.0014                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3416 L22:   0.9555                                     
REMARK   3      L33:   3.1776 L12:  -0.2524                                     
REMARK   3      L13:   0.0117 L23:  -0.9994                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0298 S12:   0.0582 S13:   0.0429                       
REMARK   3      S21:   0.0497 S22:   0.0310 S23:  -0.1099                       
REMARK   3      S31:   0.0002 S32:   0.1200 S33:  -0.0012                       
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 3BPU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 26-DEC-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000045817.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-DEC-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X10SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97912                            
REMARK 200  MONOCHROMATOR                  : SI111                              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10446                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.060                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.07400                            
REMARK 200  R SYM                      (I) : 0.03000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.89800                            
REMARK 200  R SYM FOR SHELL            (I) : 0.34600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRIES 1UJV, 1G9O                               
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.34                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.05M ZN ACETATE PH 6.2, 30% PEG 3350,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       40.05650            
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       40.05650            
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  1.000000  0.000000  0.000000       16.23600            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       30.78900            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       16.23600            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       30.78900            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       40.05650            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       16.23600            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       30.78900            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       40.05650            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       16.23600            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       30.78900            
REMARK 290   SMTRY3   8  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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 ZN    ZN A 902  LIES ON A SPECIAL POSITION.                          
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   674                                                      
REMARK 465     PRO A   675                                                      
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     VAL A 672    CG1  CG2                                            
REMARK 470     SER A 677    OG                                                  
REMARK 470     ARG A 678    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 681    CE   NZ                                             
REMARK 470     LYS A 691    NZ                                                  
REMARK 470     LYS A 711    CG   CD   CE   NZ                                   
REMARK 470     ARG A 724    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LEU A 725    CG   CD1  CD2                                       
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   NE2  GLN A   720     O    HOH A    90              1.94            
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    SER A 677       43.87    -95.49                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 902  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 645   ND1                                                    
REMARK 620 2 GLU A 714   OE2 116.8                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 901                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 902                  
DBREF  3BPU A  640   721  UNP    Q96QZ7   MAGI1_HUMAN    640    721             
SEQADV 3BPU SER A  638  UNP  Q96QZ7              EXPRESSION TAG                 
SEQADV 3BPU MET A  639  UNP  Q96QZ7              EXPRESSION TAG                 
SEQADV 3BPU SER A  677  UNP  Q96QZ7    CYS   677 ENGINEERED MUTATION            
SEQADV 3BPU SER A  709  UNP  Q96QZ7    CYS   709 ENGINEERED MUTATION            
SEQADV 3BPU GLN A  722  UNP  Q96QZ7              EXPRESSION TAG                 
SEQADV 3BPU THR A  723  UNP  Q96QZ7              EXPRESSION TAG                 
SEQADV 3BPU ARG A  724  UNP  Q96QZ7              EXPRESSION TAG                 
SEQADV 3BPU LEU A  725  UNP  Q96QZ7              EXPRESSION TAG                 
SEQRES   1 A   88  SER MET GLU LEU ILE THR VAL HIS ILE VAL LYS GLY PRO          
SEQRES   2 A   88  MET GLY PHE GLY PHE THR ILE ALA ASP SER PRO GLY GLY          
SEQRES   3 A   88  GLY GLY GLN ARG VAL LYS GLN ILE VAL ASP SER PRO ARG          
SEQRES   4 A   88  SER ARG GLY LEU LYS GLU GLY ASP LEU ILE VAL GLU VAL          
SEQRES   5 A   88  ASN LYS LYS ASN VAL GLN ALA LEU THR HIS ASN GLN VAL          
SEQRES   6 A   88  VAL ASP MET LEU VAL GLU SER PRO LYS GLY SER GLU VAL          
SEQRES   7 A   88  THR LEU LEU VAL GLN ARG GLN THR ARG LEU                      
HET     ZN  A 901       1                                                       
HET     ZN  A 902       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   2   ZN    2(ZN 2+)                                                     
FORMUL   4  HOH   *72(H2 O)                                                     
HELIX    1   1 THR A  698  GLU A  708  1                                  11    
SHEET    1   A 5 MET A 639  VAL A 647  0                                        
SHEET    2   A 5 GLU A 714  GLN A 722 -1  O  VAL A 719   N  ILE A 642           
SHEET    3   A 5 LEU A 685  VAL A 689 -1  N  VAL A 687   O  LEU A 718           
SHEET    4   A 5 GLN A 666  GLN A 670 -1  N  GLN A 666   O  ILE A 686           
SHEET    5   A 5 THR A 656  ASP A 659 -1  N  ALA A 658   O  ARG A 667           
SHEET    1   B 4 MET A 639  VAL A 647  0                                        
SHEET    2   B 4 GLU A 714  GLN A 722 -1  O  VAL A 719   N  ILE A 642           
SHEET    3   B 4 LEU A 685  VAL A 689 -1  N  VAL A 687   O  LEU A 718           
SHEET    4   B 4 LYS A 692  ASN A 693 -1  O  LYS A 692   N  VAL A 689           
LINK         ND1 HIS A 645                ZN    ZN A 902     1555   1555  1.96  
LINK         NE2 HIS A 699                ZN    ZN A 901     1555   1555  2.14  
LINK         OE2 GLU A 714                ZN    ZN A 902     1555   1555  2.18  
SITE     1 AC1  4 HOH A  73  HIS A 699  ASP A 704  GLU A 708                    
SITE     1 AC2  2 HIS A 645  GLU A 714                                          
CRYST1   32.472   61.578   80.113  90.00  90.00  90.00 C 2 2 21      8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.030796  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016239  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012482        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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