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Database: PDB
Entry: 5J0C
LinkDB: 5J0C
Original site: 5J0C 
HEADER    OXIDOREDUCTASE                          28-MAR-16   5J0C              
TITLE     MONOMERIC HUMAN CU,ZN SUPEROXIDE DISMUTASE, LOOPS IV AND VII DELETED, 
TITLE    2 APO FORM, CIRCULAR PERMUTANT P2/3                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN],SUPEROXIDE DISMUTASE [CU-ZN], 
COMPND   3 OXIDOREDUCTASE,SUPEROXIDE DISMUTASE [CU-ZN];                         
COMPND   4 CHAIN: A, B;                                                         
COMPND   5 SYNONYM: SUPEROXIDE DISMUTASE 1,HSOD1,SUPEROXIDE DISMUTASE 1,HSOD1,  
COMPND   6 SUPEROXIDE DISMUTASE 1,HSOD1;                                        
COMPND   7 EC: 1.15.1.1,1.15.1.1,1.15.1.1;                                      
COMPND   8 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 5J0C    1       REMARK                                   
REVDAT   1   01-FEB-17 5J0C    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.    1.60 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) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.32                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 26317                          
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) : 0.146                           
REMARK   3   R VALUE            (WORKING SET) : 0.144                           
REMARK   3   FREE R VALUE                     : 0.186                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1384                            
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) : 1948                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.80                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1730                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 87                           
REMARK   3   BIN FREE R VALUE                    : 0.2640                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1570                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 192                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.24                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.13000                                              
REMARK   3    B22 (A**2) : 0.13000                                              
REMARK   3    B33 (A**2) : -0.42000                                             
REMARK   3    B12 (A**2) : 0.13000                                              
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): 0.097         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.079         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.047         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.913         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.971                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.958                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1600 ; 0.006 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  1575 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2161 ; 1.139 ; 1.943       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3624 ; 0.716 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   226 ; 5.929 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    55 ;38.658 ;25.636       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   254 ;10.830 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     4 ; 9.883 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   251 ; 0.068 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1876 ; 0.003 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   332 ; 0.002 ; 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):   907 ; 2.737 ; 2.051       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   906 ; 2.718 ; 2.046       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1132 ; 3.498 ; 3.076       
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):  3175 ; 3.062 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):    59 ;34.805 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  3287 ;12.800 ; 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 5J0C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-MAR-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000219759.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-SEP-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5                                  
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   : 27738                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 24.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.200                              
REMARK 200  R MERGE                    (I) : 0.07800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.9000                            
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) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.63000                            
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   (%): 47.93                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.36                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M MIB BUFFER PH 5.0 25 % W/V PEG     
REMARK 280  1500, 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       45.78667            
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       22.89333            
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       34.34000            
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       11.44667            
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       57.23333            
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     0                                                      
REMARK 465     SER A   113                                                      
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 B  24     -104.18   -132.24                                   
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 B 297        DISTANCE =  6.35 ANGSTROMS                       
DBREF  5J0C A    2    22  UNP    P00441   SODC_HUMAN      29     49             
DBREF  5J0C A   27    67  UNP    P00441   SODC_HUMAN      84    124             
DBREF  5J0C A   71    84  PDB    5J0C     5J0C            71     84             
DBREF  5J0C A   89   113  UNP    P00441   SODC_HUMAN       2     26             
DBREF  5J0C B    2    22  UNP    P00441   SODC_HUMAN      29     49             
DBREF  5J0C B   27    67  UNP    P00441   SODC_HUMAN      84    124             
DBREF  5J0C B   71    84  PDB    5J0C     5J0C            71     84             
DBREF  5J0C B   89   113  UNP    P00441   SODC_HUMAN       2     26             
SEQADV 5J0C MET A    0  UNP  P00441              INITIATING METHIONINE          
SEQADV 5J0C ALA A    1  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0C GLY A   23  UNP  P00441              LINKER                         
SEQADV 5J0C ALA A   24  UNP  P00441              LINKER                         
SEQADV 5J0C GLY A   25  UNP  P00441              LINKER                         
SEQADV 5J0C GLY A   26  UNP  P00441              LINKER                         
SEQADV 5J0C SER A   55  UNP  P00441    CYS   112 CONFLICT                       
SEQADV 5J0C GLY A   68  UNP  P00441              LINKER                         
SEQADV 5J0C ALA A   69  UNP  P00441              LINKER                         
SEQADV 5J0C GLY A   70  UNP  P00441              LINKER                         
SEQADV 5J0C ALA A   85  UNP  P00441              LINKER                         
SEQADV 5J0C GLY A   86  UNP  P00441              LINKER                         
SEQADV 5J0C ALA A   87  UNP  P00441              LINKER                         
SEQADV 5J0C GLY A   88  UNP  P00441              LINKER                         
SEQADV 5J0C ALA A   94  UNP  P00441    CYS     7 CONFLICT                       
SEQADV 5J0C MET B    0  UNP  P00441              INITIATING METHIONINE          
SEQADV 5J0C ALA B    1  UNP  P00441              EXPRESSION TAG                 
SEQADV 5J0C GLY B   23  UNP  P00441              LINKER                         
SEQADV 5J0C ALA B   24  UNP  P00441              LINKER                         
SEQADV 5J0C GLY B   25  UNP  P00441              LINKER                         
SEQADV 5J0C GLY B   26  UNP  P00441              LINKER                         
SEQADV 5J0C SER B   55  UNP  P00441    CYS   112 CONFLICT                       
SEQADV 5J0C GLY B   68  UNP  P00441              LINKER                         
SEQADV 5J0C ALA B   69  UNP  P00441              LINKER                         
SEQADV 5J0C GLY B   70  UNP  P00441              LINKER                         
SEQADV 5J0C ALA B   85  UNP  P00441              LINKER                         
SEQADV 5J0C GLY B   86  UNP  P00441              LINKER                         
SEQADV 5J0C ALA B   87  UNP  P00441              LINKER                         
SEQADV 5J0C GLY B   88  UNP  P00441              LINKER                         
SEQADV 5J0C ALA B   94  UNP  P00441    CYS     7 CONFLICT                       
SEQRES   1 A  114  MET ALA PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU          
SEQRES   2 A  114  THR GLU GLY LEU HIS GLY PHE HIS VAL HIS GLY ALA GLY          
SEQRES   3 A  114  GLY ASP LEU GLY ASN VAL THR ALA ASP LYS ASP GLY VAL          
SEQRES   4 A  114  ALA ASP VAL SER ILE GLU ASP SER VAL ILE SER LEU SER          
SEQRES   5 A  114  GLY ASP HIS SER ILE ILE GLY ARG THR LEU VAL VAL HIS          
SEQRES   6 A  114  GLU LYS ALA GLY ALA GLY ALA GLY SER ARG LEU ALA SER          
SEQRES   7 A  114  GLY VAL ILE GLY ILE ALA GLN ALA GLY ALA GLY ALA THR          
SEQRES   8 A  114  LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO VAL GLN          
SEQRES   9 A  114  GLY ILE ILE ASN PHE GLU GLN LYS GLU SER                      
SEQRES   1 B  114  MET ALA PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU          
SEQRES   2 B  114  THR GLU GLY LEU HIS GLY PHE HIS VAL HIS GLY ALA GLY          
SEQRES   3 B  114  GLY ASP LEU GLY ASN VAL THR ALA ASP LYS ASP GLY VAL          
SEQRES   4 B  114  ALA ASP VAL SER ILE GLU ASP SER VAL ILE SER LEU SER          
SEQRES   5 B  114  GLY ASP HIS SER ILE ILE GLY ARG THR LEU VAL VAL HIS          
SEQRES   6 B  114  GLU LYS ALA GLY ALA GLY ALA GLY SER ARG LEU ALA SER          
SEQRES   7 B  114  GLY VAL ILE GLY ILE ALA GLN ALA GLY ALA GLY ALA THR          
SEQRES   8 B  114  LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO VAL GLN          
SEQRES   9 B  114  GLY ILE ILE ASN PHE GLU GLN LYS GLU SER                      
FORMUL   3  HOH   *192(H2 O)                                                    
SHEET    1 AA1 8 ASP A  27  ALA A  33  0                                        
SHEET    2 AA1 8 GLY A  15  VAL A  21 -1  N  GLY A  15   O  ALA A  33           
SHEET    3 AA1 8 THR A  60  HIS A  64 -1  O  VAL A  62   N  HIS A  20           
SHEET    4 AA1 8 LEU A  75  ALA A  83 -1  O  GLY A  78   N  LEU A  61           
SHEET    5 AA1 8 ALA A  89  LYS A  97 -1  O  VAL A  93   N  GLY A  81           
SHEET    6 AA1 8 GLN A 103  LYS A 111 -1  O  GLN A 110   N  THR A  90           
SHEET    7 AA1 8 VAL A   3  LYS A  10 -1  N  TRP A   6   O  ASN A 107           
SHEET    8 AA1 8 ALA A  39  ASP A  45 -1  O  ALA A  39   N  ILE A   9           
SHEET    1 AA2 8 GLY B  26  ASP B  27  0                                        
SHEET    2 AA2 8 PHE B  19  HIS B  22 -1  N  VAL B  21   O  GLY B  26           
SHEET    3 AA2 8 THR B  60  HIS B  64 -1  O  VAL B  62   N  HIS B  20           
SHEET    4 AA2 8 LEU B  75  ALA B  83 -1  O  GLY B  78   N  LEU B  61           
SHEET    5 AA2 8 ALA B  89  LYS B  97 -1  O  VAL B  93   N  GLY B  81           
SHEET    6 AA2 8 GLN B 103  LYS B 111 -1  O  ILE B 106   N  ALA B  94           
SHEET    7 AA2 8 VAL B   3  LYS B  10 -1  N  TRP B   6   O  ASN B 107           
SHEET    8 AA2 8 ALA B  39  ASP B  45 -1  O  VAL B  41   N  GLY B   7           
SHEET    1 AA3 2 GLY B  15  HIS B  17  0                                        
SHEET    2 AA3 2 VAL B  31  ALA B  33 -1  O  ALA B  33   N  GLY B  15           
CRYST1   73.310   73.310   68.680  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      0.013641  0.007875  0.000000        0.00000                         
SCALE2      0.000000  0.015751  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014560        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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