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Database: PDB
Entry: 4OXB
LinkDB: 4OXB
Original site: 4OXB 
HEADER    HYDROLASE                               05-FEB-14   4OXB              
TITLE     STRUCTURE OF ECP WITH SULPHATE ANIONS AT 1.50 ANGSTROMS               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EOSINOPHIL CATIONIC PROTEIN;                               
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: ECP, RIBONUCLEASE 3, RNASE 3;                               
COMPND   5 EC: 3.1.27.-;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 TISSUE: BONE MARROW;                                                 
SOURCE   6 CELL: EOSINOPHIL;                                                    
SOURCE   7 GENE: ECP,RNASE3,RNS3;                                               
SOURCE   8 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   9 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  11 EXPRESSION_SYSTEM_CELL: BACTERIA;                                    
SOURCE  12 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  13 EXPRESSION_SYSTEM_PLASMID: PET11C                                    
KEYWDS    RNASE 3, EOSINOPHIL CATIONIC PROTEIN (ECP)                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.A.BLANCO,E.BOIX,M.MOUSSAOUI                                         
REVDAT   1   04-MAR-15 4OXB    0                                                
JRNL        AUTH   J.A.BLANCO,E.BOIX,M.MOUSSAOUI                                
JRNL        TITL   STRUCTURE OF ECP AT 1.50 WITH SULPHATE ANIONS AT 1.50        
JRNL        TITL 2 ANGSTROMS                                                    
JRNL        REF    TO BE PUBLISHED                                              
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   E.BOIX,D.PULIDO,M.MOUSSAOUI,M.V.NOGUES,S.RUSSI               
REMARK   1  TITL   THE SULFATE-BINDING SITE STRUCTURE OF THE HUMAN EOSINOPHIL   
REMARK   1  TITL 2 CATIONIC PROTEIN AS REVEALED BY A NEW CRYSTAL FORM.          
REMARK   1  REF    J.STRUCT.BIOL.                V. 179     1 2012              
REMARK   1  REFN                   ESSN 1095-8657                               
REMARK   1  PMID   22579681                                                     
REMARK   1  DOI    10.1016/J.JSB.2012.04.023                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.4_1496)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.11                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 38665                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.179                           
REMARK   3   FREE R VALUE                     : 0.232                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.010                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1938                            
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 44.1243 -  3.6146    0.99     2718   127  0.1638 0.1831        
REMARK   3     2  3.6146 -  2.8692    0.99     2648   147  0.1590 0.2294        
REMARK   3     3  2.8692 -  2.5065    0.99     2632   151  0.1783 0.2512        
REMARK   3     4  2.5065 -  2.2774    0.99     2614   144  0.1716 0.2106        
REMARK   3     5  2.2774 -  2.1141    0.95     2519   140  0.1844 0.2439        
REMARK   3     6  2.1141 -  1.9895    0.99     2641   119  0.1824 0.2446        
REMARK   3     7  1.9895 -  1.8899    0.98     2548   162  0.2007 0.2870        
REMARK   3     8  1.8899 -  1.8076    0.99     2622   143  0.2044 0.2253        
REMARK   3     9  1.8076 -  1.7380    0.99     2632   137  0.2003 0.2474        
REMARK   3    10  1.7380 -  1.6780    0.99     2612   136  0.2060 0.2604        
REMARK   3    11  1.6780 -  1.6256    1.00     2655   127  0.2011 0.2494        
REMARK   3    12  1.6256 -  1.5791    0.99     2622   128  0.1979 0.2563        
REMARK   3    13  1.5791 -  1.5375    1.00     2626   149  0.2194 0.2698        
REMARK   3    14  1.5375 -  1.5000    1.00     2638   128  0.2238 0.2948        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 23.800           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
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      :  0.007           2452                                  
REMARK   3   ANGLE     :  1.014           3339                                  
REMARK   3   CHIRALITY :  0.043            355                                  
REMARK   3   PLANARITY :  0.006            433                                  
REMARK   3   DIHEDRAL  : 13.240            939                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 4OXB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-FEB-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000200173.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-JUL-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.0 - 8.5                          
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALBA                               
REMARK 200  BEAMLINE                       : XALOC                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38779                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 44.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY                : 4.400                              
REMARK 200  R MERGE                    (I) : 0.09900                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.58                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.49700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 37.21                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.96                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN RESUSPENDED IN 20MM SODIUM       
REMARK 280  CACODYLATE BUFFER, PH5.0. 1 UL OF PROTEIN SAMPLE MIXED WITH 1 UL    
REMARK 280  OF CRYSTALLISATION BUFFER (0.2M LITHIUM SULPHATE, 0.1M TRIS-HCL     
REMARK 280  PH8.5, 15% PEG4000)., VAPOR DIFFUSION, HANGING DROP, TEMPERATURE    
REMARK 280  289K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       46.36500            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.64300            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       46.36500            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       25.64300            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 7990 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 29380 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -309.0 KCAL/MOL                       
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 350   BIOMT1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  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     MET B     0                                                      
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   OH   TYR A   122     OH   TYR B   122              2.14            
REMARK 500   O    HOH A   545     O    HOH A   570              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  19       73.41   -150.21                                   
REMARK 500    ASN A  65       79.43   -108.36                                   
REMARK 500    PRO A  88       -3.21    -57.92                                   
REMARK 500    ALA A  90      -97.38     62.73                                   
REMARK 500    GLN A  91     -106.23     19.18                                   
REMARK 500    ASN B  19       70.75   -150.49                                   
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 ALA A   90     GLN A   91                 -147.85                    
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 593        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH A 598        DISTANCE =  6.05 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4                       
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4A2O   RELATED DB: PDB                                   
REMARK 900 ECP IN COMPLEX WITH SULPHATE ANIONS AT 1.69 ANGSTROMS                
REMARK 900 RELATED ID: 4OWZ   RELATED DB: PDB                                   
REMARK 900 ECP/H15A MUTANT IN COMPLEX WITH CITRATE AND IRON IONS                
REMARK 900 RELATED ID: 4OXF   RELATED DB: PDB                                   
REMARK 900 ECP IN COMPLEX WITH CITRATE AND IRON IONS                            
DBREF  4OXB A    1   133  UNP    P12724   ECP_HUMAN       28    160             
DBREF  4OXB B    1   133  UNP    P12724   ECP_HUMAN       28    160             
SEQADV 4OXB MET A    0  UNP  P12724              INITIATING METHIONINE          
SEQADV 4OXB ARG A   97  UNP  P12724    THR   124 VARIANT                        
SEQADV 4OXB MET B    0  UNP  P12724              INITIATING METHIONINE          
SEQADV 4OXB ARG B   97  UNP  P12724    THR   124 VARIANT                        
SEQRES   1 A  134  MET ARG PRO PRO GLN PHE THR ARG ALA GLN TRP PHE ALA          
SEQRES   2 A  134  ILE GLN HIS ILE SER LEU ASN PRO PRO ARG CYS THR ILE          
SEQRES   3 A  134  ALA MET ARG ALA ILE ASN ASN TYR ARG TRP ARG CYS LYS          
SEQRES   4 A  134  ASN GLN ASN THR PHE LEU ARG THR THR PHE ALA ASN VAL          
SEQRES   5 A  134  VAL ASN VAL CYS GLY ASN GLN SER ILE ARG CYS PRO HIS          
SEQRES   6 A  134  ASN ARG THR LEU ASN ASN CYS HIS ARG SER ARG PHE ARG          
SEQRES   7 A  134  VAL PRO LEU LEU HIS CYS ASP LEU ILE ASN PRO GLY ALA          
SEQRES   8 A  134  GLN ASN ILE SER ASN CYS ARG TYR ALA ASP ARG PRO GLY          
SEQRES   9 A  134  ARG ARG PHE TYR VAL VAL ALA CYS ASP ASN ARG ASP PRO          
SEQRES  10 A  134  ARG ASP SER PRO ARG TYR PRO VAL VAL PRO VAL HIS LEU          
SEQRES  11 A  134  ASP THR THR ILE                                              
SEQRES   1 B  134  MET ARG PRO PRO GLN PHE THR ARG ALA GLN TRP PHE ALA          
SEQRES   2 B  134  ILE GLN HIS ILE SER LEU ASN PRO PRO ARG CYS THR ILE          
SEQRES   3 B  134  ALA MET ARG ALA ILE ASN ASN TYR ARG TRP ARG CYS LYS          
SEQRES   4 B  134  ASN GLN ASN THR PHE LEU ARG THR THR PHE ALA ASN VAL          
SEQRES   5 B  134  VAL ASN VAL CYS GLY ASN GLN SER ILE ARG CYS PRO HIS          
SEQRES   6 B  134  ASN ARG THR LEU ASN ASN CYS HIS ARG SER ARG PHE ARG          
SEQRES   7 B  134  VAL PRO LEU LEU HIS CYS ASP LEU ILE ASN PRO GLY ALA          
SEQRES   8 B  134  GLN ASN ILE SER ASN CYS ARG TYR ALA ASP ARG PRO GLY          
SEQRES   9 B  134  ARG ARG PHE TYR VAL VAL ALA CYS ASP ASN ARG ASP PRO          
SEQRES  10 B  134  ARG ASP SER PRO ARG TYR PRO VAL VAL PRO VAL HIS LEU          
SEQRES  11 B  134  ASP THR THR ILE                                              
HET    SO4  A 301       5                                                       
HET    SO4  A 302      10                                                       
HET    SO4  A 303       5                                                       
HET    SO4  A 304       5                                                       
HET    SO4  A 305       5                                                       
HET    SO4  A 306       5                                                       
HET    SO4  B 301       5                                                       
HET    SO4  B 302       5                                                       
HET    SO4  B 303       5                                                       
HET    SO4  B 304       5                                                       
HET    SO4  B 305       5                                                       
HET    SO4  B 306       5                                                       
HET    SO4  B 307       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   3  SO4    13(O4 S 2-)                                                  
FORMUL  16  HOH   *371(H2 O)                                                    
HELIX    1 AA1 THR A    6  ILE A   16  1                                  11    
HELIX    2 AA2 ARG A   22  MET A   27  1                                   6    
HELIX    3 AA3 MET A   27  ASN A   32  1                                   6    
HELIX    4 AA4 THR A   47  CYS A   55  1                                   9    
HELIX    5 AA5 ASN A   92  CYS A   96  5                                   5    
HELIX    6 AA6 THR B    6  ILE B   16  1                                  11    
HELIX    7 AA7 ARG B   22  MET B   27  1                                   6    
HELIX    8 AA8 MET B   27  ASN B   32  1                                   6    
HELIX    9 AA9 THR B   47  GLY B   56  1                                  10    
HELIX   10 AB1 ASN B   92  CYS B   96  5                                   5    
SHEET    1 AA1 3 GLN A  40  LEU A  44  0                                        
SHEET    2 AA1 3 VAL A  78  LEU A  85 -1  O  LEU A  81   N  PHE A  43           
SHEET    3 AA1 3 TYR A  98  ARG A 105 -1  O  ALA A  99   N  ASP A  84           
SHEET    1 AA2 4 SER A  59  ILE A  60  0                                        
SHEET    2 AA2 4 CYS A  71  ARG A  73 -1  O  CYS A  71   N  ILE A  60           
SHEET    3 AA2 4 TYR A 107  ASN A 113 -1  O  VAL A 109   N  HIS A  72           
SHEET    4 AA2 4 VAL A 124  THR A 132 -1  O  VAL A 127   N  ALA A 110           
SHEET    1 AA3 3 GLN B  40  LEU B  44  0                                        
SHEET    2 AA3 3 VAL B  78  LEU B  85 -1  O  CYS B  83   N  ASN B  41           
SHEET    3 AA3 3 TYR B  98  ARG B 105 -1  O  ALA B  99   N  ASP B  84           
SHEET    1 AA4 4 SER B  59  ILE B  60  0                                        
SHEET    2 AA4 4 CYS B  71  ARG B  73 -1  O  CYS B  71   N  ILE B  60           
SHEET    3 AA4 4 TYR B 107  ASN B 113 -1  O  VAL B 109   N  HIS B  72           
SHEET    4 AA4 4 VAL B 124  THR B 132 -1  O  VAL B 127   N  ALA B 110           
SSBOND   1 CYS A   23    CYS A   83                          1555   1555  2.05  
SSBOND   2 CYS A   37    CYS A   96                          1555   1555  2.03  
SSBOND   3 CYS A   55    CYS A  111                          1555   1555  2.05  
SSBOND   4 CYS A   62    CYS A   71                          1555   1555  2.05  
SSBOND   5 CYS B   23    CYS B   83                          1555   1555  2.06  
SSBOND   6 CYS B   37    CYS B   96                          1555   1555  2.03  
SSBOND   7 CYS B   55    CYS B  111                          1555   1555  2.03  
SSBOND   8 CYS B   62    CYS B   71                          1555   1555  2.04  
SITE     1 AC1  7 ARG A  34  ASN A  39  HOH A 403  HOH A 447                    
SITE     2 AC1  7 HOH A 465  HOH A 509  ARG B 104                               
SITE     1 AC2  6 ARG A   1  ARG A   7  ARG A 101  HOH A 435                    
SITE     2 AC2  6 HOH A 523  HOH A 579                                          
SITE     1 AC3  5 ARG A  77  ARG A 104  HOH A 402  HOH A 412                    
SITE     2 AC3  5 ARG B  36                                                     
SITE     1 AC4  8 ARG A 121  HOH A 404  HOH A 407  HOH A 415                    
SITE     2 AC4  8 HOH A 416  VAL B  52  PRO B 123  VAL B 124                    
SITE     1 AC5  6 ARG A  28  ASN A  32  ARG A  61  ARG A  66                    
SITE     2 AC5  6 HOH A 401  HOH A 410                                          
SITE     1 AC6  8 ARG A  22  HOH A 405  HOH A 419  HOH A 452                    
SITE     2 AC6  8 ARG B  28  ASN B  32  ARG B  61  ARG B  66                    
SITE     1 AC7  9 ARG A 104  ARG B  34  LYS B  38  ASN B  39                    
SITE     2 AC7  9 HOH B 408  HOH B 409  HOH B 418  HOH B 422                    
SITE     3 AC7  9 HOH B 529                                                     
SITE     1 AC8  4 ARG B   1  ARG B   7  ARG B 101  HOH B 439                    
SITE     1 AC9  6 TRP A  35  ARG A  36  HOH A 461  ARG B  77                    
SITE     2 AC9  6 ARG B 104  HOH B 403                                          
SITE     1 BC1  7 ARG A  75  HOH A 451  ASN B  87  PRO B  88                    
SITE     2 BC1  7 GLY B  89  HOH B 406  HOH B 428                               
SITE     1 BC2  6 GLN A  58  SER A  59  HOH A 432  ARG B  97                    
SITE     2 BC2  6 HOH B 433  HOH B 493                                          
SITE     1 BC3  8 ASN A  57  GLN A  58  ARG A  75  ASN B  87                    
SITE     2 BC3  8 GLN B  91  ARG B  97  HOH B 420  HOH B 457                    
SITE     1 BC4  5 ASN B  57  GLN B  58  ARG B  73  ARG B  75                    
SITE     2 BC4  5 HOH B 496                                                     
CRYST1   92.730   51.286   55.619  90.00 111.25  90.00 C 1 2 1       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      0.010784  0.000000  0.004193        0.00000                         
SCALE2      0.000000  0.019498  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.019291        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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