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Entry: 3VNN
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HEADER    LIGASE                                  17-JAN-12   3VNN              
TITLE     CRYSTAL STRUCTURE OF A SUB-DOMAIN OF THE NUCLEOTIDYLTRANSFERASE       
TITLE    2 (ADENYLATION) DOMAIN OF HUMAN DNA LIGASE IV                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DNA LIGASE 4;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: A SUB-DOMAIN OF THE NUCLEOTIDYLTRANSFERASE (ADENYLATION)   
COMPND   5 DOMAIN, UNP RESIDUES 268-405;                                        
COMPND   6 SYNONYM: DNA LIGASE IV, POLYDEOXYRIBONUCLEOTIDE SYNTHASE [ATP] 4;    
COMPND   7 EC: 6.5.1.1;                                                         
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: LIG4;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHAT5                                     
KEYWDS    DNA LIGASE, NON-HOMOLOGOUS END JOINING, DNA REPAIR, XRCC4, LIGASE     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.OCHI,Q.WU,D.Y.CHIRGADZE,J.G.GROSSMANN,V.M.BOLANOS-GARCIA,           
AUTHOR   2 T.L.BLUNDELL                                                         
REVDAT   2   24-JUL-13 3VNN    1       JRNL                                     
REVDAT   1   20-JUN-12 3VNN    0                                                
JRNL        AUTH   T.OCHI,Q.WU,D.Y.CHIRGADZE,J.G.GROSSMANN,V.M.BOLANOS-GARCIA,  
JRNL        AUTH 2 T.L.BLUNDELL                                                 
JRNL        TITL   STRUCTURAL INSIGHTS INTO THE ROLE OF DOMAIN FLEXIBILITY IN   
JRNL        TITL 2 HUMAN DNA LIGASE IV                                          
JRNL        REF    STRUCTURE                     V.  20  1212 2012              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   22658747                                                     
JRNL        DOI    10.1016/J.STR.2012.04.012                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7.3_928)                    
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.64                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.330                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 3811                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.277                           
REMARK   3   R VALUE            (WORKING SET) : 0.273                           
REMARK   3   FREE R VALUE                     : 0.305                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 381                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 30.6413 -  4.1842    0.98     1203   134  0.2742 0.2920        
REMARK   3     2  4.1842 -  3.3224    1.00     1127   126  0.2581 0.2978        
REMARK   3     3  3.3224 -  2.9028    1.00     1100   121  0.3042 0.3909        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.73                                          
REMARK   3   K_SOL              : 0.32                                          
REMARK   3   B_SOL              : 95.26                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.640           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 89.06                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 109.81                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 8.89710                                              
REMARK   3    B22 (A**2) : 8.89710                                              
REMARK   3    B33 (A**2) : -17.79420                                            
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.014            970                                  
REMARK   3   ANGLE     :  1.971           1319                                  
REMARK   3   CHIRALITY :  0.156            147                                  
REMARK   3   PLANARITY :  0.011            173                                  
REMARK   3   DIHEDRAL  : 18.975            331                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: all                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.1544  12.1520  62.2802              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   1.1422 T22:   0.6554                                     
REMARK   3      T33:   0.6698 T12:  -0.5319                                     
REMARK   3      T13:   0.4325 T23:  -0.1712                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.3707 L22:   1.3123                                     
REMARK   3      L33:   2.7432 L12:  -0.9543                                     
REMARK   3      L13:   1.4246 L23:   0.7508                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3848 S12:   0.0965 S13:   0.1399                       
REMARK   3      S21:  -0.0758 S22:   0.1461 S23:   0.0040                       
REMARK   3      S31:  -1.1068 S32:   0.6403 S33:  -0.2819                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3VNN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 27-JAN-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB095271.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-MAR-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9765                             
REMARK 200  MONOCHROMATOR                  : SI (111)                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 3860                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.500                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY                : 11.900                             
REMARK 200  R MERGE                    (I) : 0.06300                            
REMARK 200  R SYM                      (I) : 0.06300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 11.70                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.54400                            
REMARK 200  R SYM FOR SHELL            (I) : 0.54400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.190                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: SOLVE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.15                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 7.5% PEG 6000, 100MM MES, 0.01MG/ML      
REMARK 280  PAPAIN, PH 5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 2 2                         
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   -Y,X,Z+1/4                                              
REMARK 290       4555   Y,-X,Z+3/4                                              
REMARK 290       5555   -X,Y,-Z                                                 
REMARK 290       6555   X,-Y,-Z+1/2                                             
REMARK 290       7555   Y,X,-Z+3/4                                              
REMARK 290       8555   -Y,-X,-Z+1/4                                            
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       98.69650            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       49.34825            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      148.04475            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       98.69650            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      148.04475            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.34825            
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 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     GLY A   309                                                      
REMARK 465     SER A   310                                                      
REMARK 465     GLY A   346                                                      
REMARK 465     THR A   347                                                      
REMARK 465     LYS A   348                                                      
REMARK 465     PHE A   349                                                      
REMARK 465     ASP A   350                                                      
REMARK 465     ILE A   351                                                      
REMARK 465     LYS A   352                                                      
REMARK 465     ARG A   353                                                      
REMARK 465     MET A   354                                                      
REMARK 465     VAL A   355                                                      
REMARK 465     GLU A   356                                                      
REMARK 465     ASP A   357                                                      
REMARK 465     SER A   358                                                      
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 273    CG   CD   CE   NZ                                   
REMARK 470     LYS A 283    CG   CD   CE   NZ                                   
REMARK 470     ASP A 284    CG   OD1  OD2                                       
REMARK 470     LYS A 289    CG   CD   CE   NZ                                   
REMARK 470     SER A 305    OG                                                  
REMARK 470     ILE A 315    CG1  CG2  CD1                                       
REMARK 470     LYS A 320    CG   CD   CE   NZ                                   
REMARK 470     MET A 343    CG   SD   CE                                        
REMARK 470     LYS A 345    CG   CD   CE   NZ                                   
REMARK 470     LEU A 360    CG   CD1  CD2                                       
REMARK 470     GLN A 361    CG   CD   OE1  NE2                                  
REMARK 470     ASN A 374    CG   OD1  ND2                                       
REMARK 470     LYS A 375    CG   CD   CE   NZ                                   
REMARK 470     LYS A 376    CG   CD   CE   NZ                                   
REMARK 470     LEU A 377    CG   CD1  CD2                                       
REMARK 470     ARG A 383    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 384    CG   CD   CE   NZ                                   
REMARK 470     GLU A 387    CG   CD   OE1  OE2                                  
REMARK 470     GLN A 404    CG   CD   OE1  NE2                                  
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   CG1  VAL A   369     CD1  LEU A   389              1.55            
REMARK 500   O    GLU A   380     NH1  ARG A   385              2.09            
REMARK 500   O    ASP A   322     ND2  ASN A   373              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    TYR A 288   CZ    TYR A 288   CE2    -0.091                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PHE A 393   N   -  CA  -  C   ANGL. DEV. =  16.9 DEGREES          
REMARK 500    PRO A 397   C   -  N   -  CA  ANGL. DEV. =  -9.4 DEGREES          
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    ASP A 286       -7.24     89.52                                   
REMARK 500    TYR A 296      155.12    177.10                                   
REMARK 500    PHE A 302      -74.23    -99.61                                   
REMARK 500    ALA A 321     -110.02     44.03                                   
REMARK 500    GLN A 324      -57.43   -122.79                                   
REMARK 500    ASN A 373       68.66     36.61                                   
REMARK 500    ASN A 374      -17.44     66.76                                   
REMARK 500    PHE A 393      -65.51   -136.77                                   
REMARK 500    THR A 394      125.85     81.34                                   
REMARK 500    ILE A 400       73.26     50.31                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ASN A  317     ALA A  318                  141.56                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    PHE A 393        15.2      L          L   OUTSIDE RANGE           
REMARK 500    ILE A 400        23.2      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1X9N   RELATED DB: PDB                                   
REMARK 900 A HUMAN HOMOLOG                                                      
REMARK 900 RELATED ID: 3L2P   RELATED DB: PDB                                   
REMARK 900 A HUMAN HOMOLOG                                                      
REMARK 900 RELATED ID: 1IK9   RELATED DB: PDB                                   
REMARK 900 A DIFFERENT POLYPEPTIDE FROM THE SAME PROTEIN                        
REMARK 900 RELATED ID: 3II6   RELATED DB: PDB                                   
REMARK 900 THE BRCT DOMAINS OF THE SAME PROTEIN                                 
REMARK 900 RELATED ID: 2E2W   RELATED DB: PDB                                   
REMARK 900 THE FIRST BRCT DOMAIN OF THE SAME PROTEIN                            
DBREF  3VNN A  268   406  UNP    P49917   DNLI4_HUMAN    268    406             
SEQRES   1 A  139  PHE TYR ILE GLU THR LYS LEU ASP GLY GLU ARG MET GLN          
SEQRES   2 A  139  MET HIS LYS ASP GLY ASP VAL TYR LYS TYR PHE SER ARG          
SEQRES   3 A  139  ASN GLY TYR ASN TYR THR ASP GLN PHE GLY ALA SER PRO          
SEQRES   4 A  139  THR GLU GLY SER LEU THR PRO PHE ILE HIS ASN ALA PHE          
SEQRES   5 A  139  LYS ALA ASP ILE GLN ILE CYS ILE LEU ASP GLY GLU MET          
SEQRES   6 A  139  MET ALA TYR ASN PRO ASN THR GLN THR PHE MET GLN LYS          
SEQRES   7 A  139  GLY THR LYS PHE ASP ILE LYS ARG MET VAL GLU ASP SER          
SEQRES   8 A  139  ASP LEU GLN THR CYS TYR CYS VAL PHE ASP VAL LEU MET          
SEQRES   9 A  139  VAL ASN ASN LYS LYS LEU GLY HIS GLU THR LEU ARG LYS          
SEQRES  10 A  139  ARG TYR GLU ILE LEU SER SER ILE PHE THR PRO ILE PRO          
SEQRES  11 A  139  GLY ARG ILE GLU ILE VAL GLN LYS THR                          
FORMUL   2  HOH   *3(H2 O)                                                      
HELIX    1   1 PRO A  313  ASN A  317  5                                   5    
HELIX    2   2 THR A  381  PHE A  393  1                                  13    
SHEET    1   A 4 VAL A 287  PHE A 291  0                                        
SHEET    2   A 4 GLU A 277  ASP A 284 -1  N  ASP A 284   O  VAL A 287           
SHEET    3   A 4 ILE A 325  ASN A 336 -1  O  MET A 332   N  GLU A 277           
SHEET    4   A 4 THR A 341  PHE A 342 -1  O  THR A 341   N  ASN A 336           
SHEET    1   B 5 VAL A 287  PHE A 291  0                                        
SHEET    2   B 5 GLU A 277  ASP A 284 -1  N  ASP A 284   O  VAL A 287           
SHEET    3   B 5 ILE A 325  ASN A 336 -1  O  MET A 332   N  GLU A 277           
SHEET    4   B 5 GLN A 361  VAL A 372 -1  O  MET A 371   N  ILE A 327           
SHEET    5   B 5 LYS A 375  LYS A 376 -1  O  LYS A 375   N  VAL A 372           
CRYST1   39.086   39.086  197.393  90.00  90.00  90.00 P 41 2 2      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      0.025585  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.025585  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005066        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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