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Database: PDB
Entry: 5J0F
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Original site: 5J0F 
HEADER    OXIDOREDUCTASE                          28-MAR-16   5J0F              
TITLE     MONOMERIC HUMAN CU,ZN SUPEROXIDE DISMUTASE, LOOPS IV AND VII DELETED, 
TITLE    2 APO FORM, CIRCULAR PERMUTANT P4/5                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN],OXIDOREDUCTASE,SUPEROXIDE     
COMPND   3 DISMUTASE [CU-ZN];                                                   
COMPND   4 CHAIN: A, B;                                                         
COMPND   5 SYNONYM: SUPEROXIDE DISMUTASE 1,HSOD1,SUPEROXIDE DISMUTASE 1,HSOD1;  
COMPND   6 EC: 1.15.1.1,1.15.1.1;                                               
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN, HUMAN;                                       
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: SOD1;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI K-12;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 83333                                       
KEYWDS    SOD1, OXIDOREDUCTASE                                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.WANG,L.LANG,D.LOGAN,J.DANIELSSON,M.OLIVEBERG                        
REVDAT   2   17-JAN-18 5J0F    1       REMARK                                   
REVDAT   1   01-FEB-17 5J0F    0                                                
JRNL        AUTH   H.WANG,L.LANG,D.T.LOGAN,J.DANIELSSON,M.OLIVEBERG             
JRNL        TITL   TRICKING A PROTEIN TO SWAP STRANDS.                          
JRNL        REF    J. AM. CHEM. SOC.             V. 138 15571 2016              
JRNL        REFN                   ESSN 1520-5126                               
JRNL        PMID   27783493                                                     
JRNL        DOI    10.1021/JACS.6B05151                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.25 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0032                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.25                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 46.36                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 53233                          
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) : 0.131                           
REMARK   3   R VALUE            (WORKING SET) : 0.129                           
REMARK   3   FREE R VALUE                     : 0.170                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2848                            
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) : 1.25                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.28                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3955                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1970                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 237                          
REMARK   3   BIN FREE R VALUE                    : 0.2320                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1586                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 30                                      
REMARK   3   SOLVENT ATOMS            : 263                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.98                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.08000                                              
REMARK   3    B22 (A**2) : 0.08000                                              
REMARK   3    B33 (A**2) : -0.25000                                             
REMARK   3    B12 (A**2) : 0.08000                                              
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): 0.037         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.041         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.022         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.084         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.980                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.966                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1631 ; 0.022 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  1604 ; 0.006 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2195 ; 2.004 ; 1.956       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3690 ; 0.905 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   226 ; 7.959 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    56 ;45.017 ;25.714       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   252 ;11.732 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     4 ;22.320 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   257 ; 0.147 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1890 ; 0.010 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   334 ; 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):   910 ; 4.548 ; 1.710       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   909 ; 4.544 ; 1.708       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1134 ; 5.463 ; 2.577       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
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):  3235 ; 5.663 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):    69 ;53.620 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  3414 ;24.168 ; 5.000       
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  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : NULL                                                 
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 U VALUES : REFINED INDIVIDUALLY                           
REMARK   4                                                                      
REMARK   4 5J0F COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 29-MAR-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000219763.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-NOV-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : MAX II                             
REMARK 200  BEAMLINE                       : I911-3                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 56396                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.250                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 46.360                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.900                              
REMARK 200  R MERGE                    (I) : 0.03900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.25                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.29                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.56300                            
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: MOLREP                                                
REMARK 200 STARTING MODEL: 4BCZ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.32                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.17 M AMMONIUM SULFATE, 25.5 % W/V      
REMARK 280  PEG 4K, 15 % V/V GLYCEROL, EVAPORATION, TEMPERATURE 293K            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/6                                            
REMARK 290       6555   X-Y,X,Z+5/6                                             
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.34000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       23.17000            
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       34.75500            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       11.58500            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       57.92500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: 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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   O1   GOL B   202     O    HOH B   301              1.58            
REMARK 500   CD   GLU A    85     O    HOH A   303              1.93            
REMARK 500   OE1  GLU A    85     O    HOH A   301              2.05            
REMARK 500   O    HOH B   332     O    HOH B   398              2.10            
REMARK 500   O    GLY B    64     O    LYS B    87              2.13            
REMARK 500   NZ   LYS A    67     OE2  GLU A    85              2.15            
REMARK 500   NE2  GLN A    60     O    HOH A   302              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   436     O    HOH B   341     6554     1.98            
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    GLU A  85   CD    GLU A  85   OE2    -0.122                       
REMARK 500    TRP A  96   CD2   TRP A  96   CE3    -0.096                       
REMARK 500    SER A  98   CB    SER A  98   OG     -0.099                       
REMARK 500    GLU B  85   CD    GLU B  85   OE1    -0.098                       
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    GLU A  85   OE1 -  CD  -  OE2 ANGL. DEV. = -12.6 DEGREES          
REMARK 500    ASP B  16   CB  -  CG  -  OD1 ANGL. DEV. =   5.4 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    ALA A  61     -139.45   -136.79                                   
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 GLY B   48     SER B   49                 -123.60                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 440        DISTANCE =  6.55 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL B 202                 
DBREF  5J0F A    2    43  UNP    P00441   SODC_HUMAN      83    124             
DBREF  5J0F A   48    60  PDB    5J0F     5J0F            48     60             
DBREF  5J0F A   65   112  UNP    P00441   SODC_HUMAN       2     49             
DBREF  5J0F B    2    43  UNP    P00441   SODC_HUMAN      83    124             
DBREF  5J0F B   48    60  PDB    5J0F     5J0F            48     60             
DBREF  5J0F B   65   112  UNP    P00441   SODC_HUMAN       2     49             
SEQADV 5J0F ALA A    1  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0F SER A   31  UNP  P00441    CYS   112 CONFLICT                       
SEQADV 5J0F GLY A   44  UNP  P00441              LINKER                         
SEQADV 5J0F ALA A   45  UNP  P00441              LINKER                         
SEQADV 5J0F GLY A   46  UNP  P00441              LINKER                         
SEQADV 5J0F ALA A   47  UNP  P00441              LINKER                         
SEQADV 5J0F ALA A   61  UNP  P00441              LINKER                         
SEQADV 5J0F GLY A   62  UNP  P00441              LINKER                         
SEQADV 5J0F ALA A   63  UNP  P00441              LINKER                         
SEQADV 5J0F GLY A   64  UNP  P00441              LINKER                         
SEQADV 5J0F ALA A   70  UNP  P00441    CYS     7 CONFLICT                       
SEQADV 5J0F GLY A  113  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0F ALA A  114  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0F ALA B    1  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0F SER B   31  UNP  P00441    CYS   112 CONFLICT                       
SEQADV 5J0F GLY B   44  UNP  P00441              LINKER                         
SEQADV 5J0F ALA B   45  UNP  P00441              LINKER                         
SEQADV 5J0F GLY B   46  UNP  P00441              LINKER                         
SEQADV 5J0F ALA B   47  UNP  P00441              LINKER                         
SEQADV 5J0F ALA B   61  UNP  P00441              LINKER                         
SEQADV 5J0F GLY B   62  UNP  P00441              LINKER                         
SEQADV 5J0F ALA B   63  UNP  P00441              LINKER                         
SEQADV 5J0F GLY B   64  UNP  P00441              LINKER                         
SEQADV 5J0F ALA B   70  UNP  P00441    CYS     7 CONFLICT                       
SEQADV 5J0F GLY B  113  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0F ALA B  114  UNP  P00441              EXPRESSION TAG                 
SEQRES   1 A  114  ALA GLY ASP LEU GLY ASN VAL THR ALA ASP LYS ASP GLY          
SEQRES   2 A  114  VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE SER LEU          
SEQRES   3 A  114  SER GLY ASP HIS SER ILE ILE GLY ARG THR LEU VAL VAL          
SEQRES   4 A  114  HIS GLU LYS ALA GLY ALA GLY ALA GLY SER ARG LEU ALA          
SEQRES   5 A  114  SER GLY VAL ILE GLY ILE ALA GLN ALA GLY ALA GLY ALA          
SEQRES   6 A  114  THR LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO VAL          
SEQRES   7 A  114  GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN GLY          
SEQRES   8 A  114  PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR GLU          
SEQRES   9 A  114  GLY LEU HIS GLY PHE HIS VAL HIS GLY ALA                      
SEQRES   1 B  114  ALA GLY ASP LEU GLY ASN VAL THR ALA ASP LYS ASP GLY          
SEQRES   2 B  114  VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE SER LEU          
SEQRES   3 B  114  SER GLY ASP HIS SER ILE ILE GLY ARG THR LEU VAL VAL          
SEQRES   4 B  114  HIS GLU LYS ALA GLY ALA GLY ALA GLY SER ARG LEU ALA          
SEQRES   5 B  114  SER GLY VAL ILE GLY ILE ALA GLN ALA GLY ALA GLY ALA          
SEQRES   6 B  114  THR LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO VAL          
SEQRES   7 B  114  GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN GLY          
SEQRES   8 B  114  PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR GLU          
SEQRES   9 B  114  GLY LEU HIS GLY PHE HIS VAL HIS GLY ALA                      
HET    GOL  A 201       6                                                       
HET    GOL  A 202       6                                                       
HET    GOL  A 203       6                                                       
HET    GOL  B 201       6                                                       
HET    GOL  B 202       6                                                       
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   3  GOL    5(C3 H8 O3)                                                  
FORMUL   8  HOH   *263(H2 O)                                                    
SHEET    1 AA1 8 ASP A   3  ALA A   9  0                                        
SHEET    2 AA1 8 GLY A 105  HIS A 112 -1  O  GLY A 105   N  ALA A   9           
SHEET    3 AA1 8 THR A  36  HIS A  40 -1  N  THR A  36   O  HIS A 112           
SHEET    4 AA1 8 LEU A  51  ALA A  59 -1  O  GLY A  54   N  LEU A  37           
SHEET    5 AA1 8 THR A  66  LYS A  73 -1  O  VAL A  69   N  GLY A  57           
SHEET    6 AA1 8 GLN A  79  GLN A  86 -1  O  ILE A  82   N  ALA A  70           
SHEET    7 AA1 8 VAL A  93  LYS A 100 -1  O  TRP A  96   N  ASN A  83           
SHEET    8 AA1 8 ALA A  15  ASP A  21 -1  N  ALA A  15   O  ILE A  99           
SHEET    1 AA2 9 ASP B   3  ALA B   9  0                                        
SHEET    2 AA2 9 ALA B  15  ASP B  21 -1  O  ASP B  16   N  THR B   8           
SHEET    3 AA2 9 VAL B  93  LYS B 100 -1  O  VAL B  93   N  ASP B  21           
SHEET    4 AA2 9 GLN B  79  GLN B  86 -1  N  ASN B  83   O  TRP B  96           
SHEET    5 AA2 9 ALA B  65  LYS B  73 -1  N  ALA B  70   O  ILE B  82           
SHEET    6 AA2 9 LEU B  51  GLY B  62 -1  N  GLY B  62   O  ALA B  65           
SHEET    7 AA2 9 THR B  36  HIS B  40 -1  N  LEU B  37   O  GLY B  54           
SHEET    8 AA2 9 GLY B 105  VAL B 111 -1  O  HIS B 110   N  VAL B  38           
SHEET    9 AA2 9 ASP B   3  ALA B   9 -1  N  ALA B   9   O  GLY B 105           
CISPEP   1 ALA B   63    GLY B   64          0         7.51                     
SITE     1 AC1  9 THR A   8  ASP A  10  VAL A  14  ALA A  15                    
SITE     2 AC1  9 ASP A  16  HIS A 112  HOH A 329  PRO B  92                    
SITE     3 AC1  9 HOH B 308                                                     
SITE     1 AC2  7 GLY A  97  SER A  98  HOH A 310  HOH A 322                    
SITE     2 AC2  7 HOH A 359  HOH A 395  ALA B  59                               
SITE     1 AC3  7 VAL A  14  THR A  36  SER A  53  LYS A 100                    
SITE     2 AC3  7 HIS A 112  HOH A 354  HOH A 409                               
SITE     1 AC4  7 ILE A  58  ASP B  16  THR B  36  HIS B 112                    
SITE     2 AC4  7 GOL B 202  HOH B 306  HOH B 339                               
SITE     1 AC5  7 VAL A  69  HOH A 326  ILE B  81  GLY B  97                    
SITE     2 AC5  7 SER B  98  GOL B 201  HOH B 301                               
CRYST1   71.720   71.720   69.510  90.00  90.00 120.00 P 65         12          
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      0.013943  0.008050  0.000000        0.00000                         
SCALE2      0.000000  0.016100  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014386        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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