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Database: PDB
Entry: 4BDW
LinkDB: 4BDW
Original site: 4BDW 
HEADER    HYDROLASE                               08-OCT-12   4BDW              
TITLE     THE STRUCTURE OF THE FNI-EGF TANDEM DOMAIN OF COAGULATION FACTOR XII  
TITLE    2 IN COMPLEX WITH HOLMIUM                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: COAGULATION FACTOR XIIA HEAVY CHAIN;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FNI-EGF, RESIDUES 133-215;                                 
COMPND   5 SYNONYM: COAGULATION FACTOR XII, HAGEMAN FACTOR, HAF;                
COMPND   6 EC: 3.4.21.38;                                                       
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_TAXID: 9606;                                                
SOURCE   4 EXPRESSION_SYSTEM: KOMAGATAELLA PASTORIS;                            
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 4922;                                       
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: X-33;                                      
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PPICZALPHA                                
KEYWDS    HYDROLASE, FNI DOMAIN, EGF DOMAIN                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.X.BERINGER,L.M.J.KROON-BATENBURG                                    
REVDAT   5   12-JUL-17 4BDW    1                                                
REVDAT   4   28-DEC-16 4BDW    1       JRNL                                     
REVDAT   3   17-APR-13 4BDW    1       TITLE  REMARK                            
REVDAT   2   20-FEB-13 4BDW    1       JRNL                                     
REVDAT   1   13-FEB-13 4BDW    0                                                
JRNL        AUTH   D.X.BERINGER,L.M.J.KROON-BATENBURG                           
JRNL        TITL   THE STRUCTURE OF THE FNI-EGF-LIKE TANDEM DOMAIN OF           
JRNL        TITL 2 COAGULATION FACTOR XII SOLVED USING SIRAS.                   
JRNL        REF    ACTA CRYSTALLOGR.,SECT.F      V.  69    94 2013              
JRNL        REFN                   ESSN 1744-3091                               
JRNL        PMID   23385745                                                     
JRNL        DOI    10.1107/S1744309113000286                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
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) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.960                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 4054                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.219                           
REMARK   3   R VALUE            (WORKING SET) : 0.219                           
REMARK   3   FREE R VALUE                     : 0.235                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.600                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 332                             
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 48.1314 -  3.1505    1.00     3521   157  0.1973 0.2006        
REMARK   3     2  3.1505 -  2.5007    0.99     3451   175  0.2847 0.3142        
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              : 0.00                                          
REMARK   3   B_SOL              : 0.00                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.270            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.380           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 47.34                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 63.33                          
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      :  0.003            675                                  
REMARK   3   ANGLE     :  0.699            906                                  
REMARK   3   CHIRALITY :  0.051             92                                  
REMARK   3   PLANARITY :  0.003            123                                  
REMARK   3   DIHEDRAL  : 14.551            247                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 5                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 3:27 )                             
REMARK   3    ORIGIN FOR THE GROUP (A):  12.1694  -0.0324 -25.1373              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2739 T22:   0.3152                                     
REMARK   3      T33:   0.3519 T12:  -0.0009                                     
REMARK   3      T13:   0.0481 T23:   0.0954                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.9157 L22:   8.4941                                     
REMARK   3      L33:   6.5857 L12:  -2.9984                                     
REMARK   3      L13:  -3.0808 L23:   2.8999                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4568 S12:  -0.3289 S13:  -0.3910                       
REMARK   3      S21:   0.1004 S22:   0.1612 S23:  -0.3085                       
REMARK   3      S31:   0.1657 S32:   0.6573 S33:   0.2960                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 28:33 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):  18.4602  -1.7974 -27.8108              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4987 T22:   0.8043                                     
REMARK   3      T33:   0.4300 T12:   0.0074                                     
REMARK   3      T13:   0.1191 T23:  -0.0403                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0004 L22:   4.0901                                     
REMARK   3      L33:   2.0021 L12:   3.0597                                     
REMARK   3      L13:   5.2363 L23:   4.5634                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.5369 S12:   1.5613 S13:  -1.6519                       
REMARK   3      S21:  -0.2175 S22:   1.2191 S23:  -0.5078                       
REMARK   3      S31:  -0.3097 S32:   3.5708 S33:  -0.6753                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 34:43 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):  17.2608  -6.6759 -28.4130              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6389 T22:   0.6022                                     
REMARK   3      T33:   0.7600 T12:   0.0150                                     
REMARK   3      T13:   0.2167 T23:  -0.0264                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0021 L22:   5.0075                                     
REMARK   3      L33:   9.7085 L12:   8.2896                                     
REMARK   3      L13:   8.4922 L23:   5.6119                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.7833 S12:   1.1640 S13:  -1.9108                       
REMARK   3      S21:   0.3808 S22:  -0.2237 S23:  -0.6305                       
REMARK   3      S31:   1.2231 S32:   0.8252 S33:  -0.5490                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 44:69 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):  24.1296   6.5288 -13.6141              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5840 T22:   0.8814                                     
REMARK   3      T33:   0.4155 T12:  -0.0019                                     
REMARK   3      T13:   0.0188 T23:   0.1223                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1845 L22:   5.7107                                     
REMARK   3      L33:   9.4356 L12:  -0.7553                                     
REMARK   3      L13:  -0.4373 L23:   5.3648                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1888 S12:   0.5606 S13:   0.0527                       
REMARK   3      S21:  -0.8477 S22:  -0.7091 S23:  -0.5076                       
REMARK   3      S31:  -1.3265 S32:   0.4635 S33:   0.5109                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN A AND (RESSEQ 70:85 )                            
REMARK   3    ORIGIN FOR THE GROUP (A):  10.8058   5.5369  -8.7253              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4861 T22:   1.0130                                     
REMARK   3      T33:   0.6367 T12:  -0.0324                                     
REMARK   3      T13:  -0.1221 T23:  -0.1613                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5838 L22:   4.2404                                     
REMARK   3      L33:   7.6539 L12:  -3.9586                                     
REMARK   3      L13:  -1.6577 L23:  -0.9763                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2209 S12:   0.4812 S13:   0.0683                       
REMARK   3      S21:   0.2097 S22:  -0.4194 S23:   0.7421                       
REMARK   3      S31:   0.1023 S32:  -1.2696 S33:   0.1997                       
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 4BDW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 08-OCT-12.                  
REMARK 100 THE DEPOSITION ID IS D_1290054394.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-MAY-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.53520                            
REMARK 200  MONOCHROMATOR                  : LN2 COOLED FIXED-EXIT SI(111)      
REMARK 200                                   MONOCHROMATOR                      
REMARK 200  OPTICS                         : DYNAMICALLY BENDABLE MIRROR        
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 4061                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 4.300                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 10.90                              
REMARK 200  R MERGE                    (I) : 0.10000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 28.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.62                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.35000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SIRAS                        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.40                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.89                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS, 16-18% PEG4,000, 0.2 M       
REMARK 280  POTASSIUM ACETATE SOAKED IN SAME BUFFER WITH 10 MM HOLMIUM          
REMARK 280  CHLORIDE, PH 8.5                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 41 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       3555   -Y,X+1/2,Z+1/4                                          
REMARK 290       4555   Y+1/2,-X,Z+3/4                                          
REMARK 290       5555   -X+1/2,Y,-Z+3/4                                         
REMARK 290       6555   X,-Y+1/2,-Z+1/4                                         
REMARK 290       7555   Y+1/2,X+1/2,-Z+1/2                                      
REMARK 290       8555   -Y,-X,-Z                                                
REMARK 290       9555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290      10555   -X,-Y,Z                                                 
REMARK 290      11555   -Y+1/2,X,Z+3/4                                          
REMARK 290      12555   Y,-X+1/2,Z+1/4                                          
REMARK 290      13555   -X,Y+1/2,-Z+1/4                                         
REMARK 290      14555   X+1/2,-Y,-Z+3/4                                         
REMARK 290      15555   Y,X,-Z                                                  
REMARK 290      16555   -Y+1/2,-X+1/2,-Z+1/2                                    
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       48.12250            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000       48.12250            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       23.66550            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       11.83275            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       48.12250            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       35.49825            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       35.49825            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       48.12250            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       11.83275            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000       48.12250            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       23.66550            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9  1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY2   9  0.000000  1.000000  0.000000       48.12250            
REMARK 290   SMTRY3   9  0.000000  0.000000  1.000000       23.66550            
REMARK 290   SMTRY1  10 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1  11  0.000000 -1.000000  0.000000       48.12250            
REMARK 290   SMTRY2  11  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000  1.000000       35.49825            
REMARK 290   SMTRY1  12  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  12 -1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY3  12  0.000000  0.000000  1.000000       11.83275            
REMARK 290   SMTRY1  13 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       48.12250            
REMARK 290   SMTRY3  13  0.000000  0.000000 -1.000000       11.83275            
REMARK 290   SMTRY1  14  1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  14  0.000000  0.000000 -1.000000       35.49825            
REMARK 290   SMTRY1  15  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  15  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  16  0.000000 -1.000000  0.000000       48.12250            
REMARK 290   SMTRY2  16 -1.000000  0.000000  0.000000       48.12250            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       23.66550            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 HO    HO A1087  LIES ON A SPECIAL POSITION.                          
REMARK 375 CL    CL A1088  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A2013  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A     1                                                      
REMARK 465     SER A     2                                                      
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  17       -7.93     73.12                                   
REMARK 500    THR A  83     -100.61   -133.48                                   
REMARK 500    ALA A  84       32.36    -82.61                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HO A 1086                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HO A 1087                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 1088                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4BDX   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF THE FNI-EGF TANDEM DOMAIN OF COAGULATION FACTOR XII 
DBREF  4BDW A    3    85  UNP    P00748   FA12_HUMAN     133    215             
SEQADV 4BDW GLY A    1  UNP  P00748              EXPRESSION TAG                 
SEQADV 4BDW SER A    2  UNP  P00748              EXPRESSION TAG                 
SEQADV 4BDW PRO A   77  UNP  P00748    ALA   207 VARIANT                        
SEQADV 4BDW ALA A   84  UNP  P00748    LYS   214 CLONING ARTIFACT               
SEQRES   1 A   85  GLY SER GLU LYS CYS PHE GLU PRO GLN LEU LEU ARG PHE          
SEQRES   2 A   85  PHE HIS LYS ASN GLU ILE TRP TYR ARG THR GLU GLN ALA          
SEQRES   3 A   85  ALA VAL ALA ARG CYS GLN CYS LYS GLY PRO ASP ALA HIS          
SEQRES   4 A   85  CYS GLN ARG LEU ALA SER GLN ALA CYS ARG THR ASN PRO          
SEQRES   5 A   85  CYS LEU HIS GLY GLY ARG CYS LEU GLU VAL GLU GLY HIS          
SEQRES   6 A   85  ARG LEU CYS HIS CYS PRO VAL GLY TYR THR GLY PRO PHE          
SEQRES   7 A   85  CYS ASP VAL ASP THR ALA ALA                                  
HET     HO  A1086       1                                                       
HET     HO  A1087       1                                                       
HET     CL  A1088       1                                                       
HETNAM      HO HOLMIUM ATOM                                                     
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2   HO    2(HO)                                                        
FORMUL   4   CL    CL 1-                                                        
FORMUL   5  HOH   *15(H2 O)                                                     
SHEET    1  AA 2 CYS A   5  GLU A   7  0                                        
SHEET    2  AA 2 ARG A  12  PHE A  14 -1  O  ARG A  12   N  GLU A   7           
SHEET    1  AB 3 ILE A  19  THR A  23  0                                        
SHEET    2  AB 3 VAL A  28  CYS A  33 -1  O  ALA A  29   N  ARG A  22           
SHEET    3  AB 3 ALA A  38  LEU A  43 -1  O  HIS A  39   N  GLN A  32           
SHEET    1  AC 3 GLN A  46  ALA A  47  0                                        
SHEET    2  AC 3 ARG A  58  GLU A  61 -1  O  GLU A  61   N  GLN A  46           
SHEET    3  AC 3 ARG A  66  HIS A  69 -1  O  LEU A  67   N  LEU A  60           
SHEET    1  AD 2 TYR A  74  THR A  75  0                                        
SHEET    2  AD 2 VAL A  81  ASP A  82 -1  O  VAL A  81   N  THR A  75           
SSBOND   1 CYS A    5    CYS A   33                          1555   1555  2.04  
SSBOND   2 CYS A   31    CYS A   40                          1555   1555  2.04  
SSBOND   3 CYS A   48    CYS A   59                          1555   1555  2.03  
SSBOND   4 CYS A   53    CYS A   68                          1555   1555  2.03  
SSBOND   5 CYS A   70    CYS A   79                          1555   1555  2.03  
CISPEP   1 GLY A   35    PRO A   36          0        -1.34                     
SITE     1 AC1  3 ASP A  82  THR A  83  ALA A  85                               
SITE     1 AC2  5 ALA A  85  HOH A2012  HOH A2013  HOH A2014                    
SITE     2 AC2  5 HOH A2015                                                     
SITE     1 AC3  1 LYS A   4                                                     
CRYST1   96.245   96.245   47.331  90.00  90.00  90.00 I 41 2 2     16          
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      0.010390  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010390  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.021128        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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