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Database: PDB
Entry: 4H5S
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HEADER    CELL ADHESION                           18-SEP-12   4H5S              
TITLE     COMPLEX STRUCTURE OF NECL-2 AND CRTAM                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYTOTOXIC AND REGULATORY T-CELL MOLECULE;                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 18-117;                                       
COMPND   5 SYNONYM: CLASS-I MHC-RESTRICTED T-CELL-ASSOCIATED MOLECULE;          
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: CELL ADHESION MOLECULE 1;                                  
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: UNP RESIDUES 45-144;                                       
COMPND  11 SYNONYM: IMMUNOGLOBULIN SUPERFAMILY MEMBER 4, IGSF4, NECTIN-LIKE     
COMPND  12 PROTEIN 2, NECL-2, SPERMATOGENIC IMMUNOGLOBULIN SUPERFAMILY, SGIGSF, 
COMPND  13 SYNAPTIC CELL ADHESION MOLECULE, SYNCAM, TUMOR SUPPRESSOR IN LUNG    
COMPND  14 CANCER 1, TSLC-1;                                                    
COMPND  15 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CRTAM;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 GENE: CADM1, IGSF4, IGSF4A, NECL2, SYNCAM, TSLC1;                    
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    IG FOLD, CELL ADHESION, IMMUNE RECOGNITION                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.ZHANG,G.LU,J.QI,Y.LI,Z.ZHANG,B.ZHANG,J.YAN,G.F.GAO                  
REVDAT   2   07-MAY-14 4H5S    1       SHEET                                    
REVDAT   1   07-AUG-13 4H5S    0                                                
JRNL        AUTH   S.ZHANG,G.LU,J.QI,Y.LI,Z.ZHANG,B.ZHANG,Z.FAN,J.YAN,G.F.GAO   
JRNL        TITL   COMPETITION OF CELL ADHESION AND IMMUNE RECOGNITION:         
JRNL        TITL 2 INSIGHTS INTO THE INTERACTION BETWEEN CRTAM AND NECTIN-LIKE  
JRNL        TITL 3 2                                                            
JRNL        REF    STRUCTURE                     V.  21       2013              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   23871486                                                     
JRNL        DOI    10.1016/J.STR.2013.06.006                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.7_650)                      
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ENGH & HUBER                                  
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.80                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 29094                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.167                           
REMARK   3   R VALUE            (WORKING SET) : 0.165                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1472                            
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 29.8051 -  3.7755    1.00     2645   119  0.1624 0.1982        
REMARK   3     2  3.7755 -  2.9976    1.00     2553   160  0.1561 0.2011        
REMARK   3     3  2.9976 -  2.6189    0.99     2553   114  0.1684 0.2178        
REMARK   3     4  2.6189 -  2.3796    0.99     2528   139  0.1707 0.1968        
REMARK   3     5  2.3796 -  2.2091    0.99     2543   145  0.1641 0.2068        
REMARK   3     6  2.2091 -  2.0789    1.00     2525   140  0.1542 0.1925        
REMARK   3     7  2.0789 -  1.9748    0.99     2545   123  0.1546 0.1838        
REMARK   3     8  1.9748 -  1.8889    0.98     2472   126  0.1590 0.2025        
REMARK   3     9  1.8889 -  1.8162    0.96     2434   132  0.1836 0.2498        
REMARK   3    10  1.8162 -  1.7535    0.95     2418   131  0.2006 0.2448        
REMARK   3    11  1.7535 -  1.6987    0.95     2406   143  0.2123 0.2606        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.10                                          
REMARK   3   SHRINKAGE RADIUS   : 0.83                                          
REMARK   3   K_SOL              : 0.34                                          
REMARK   3   B_SOL              : 42.99                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.160            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.360           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 21.26                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.66490                                             
REMARK   3    B22 (A**2) : -0.66490                                             
REMARK   3    B33 (A**2) : 1.32980                                              
REMARK   3    B12 (A**2) : -0.00000                                             
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           1597                                  
REMARK   3   ANGLE     :  1.095           2173                                  
REMARK   3   CHIRALITY :  0.082            263                                  
REMARK   3   PLANARITY :  0.006            275                                  
REMARK   3   DIHEDRAL  : 13.461            585                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 17                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 5:12)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   7.9654  15.6349  -5.4034              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1179 T22:   0.1601                                     
REMARK   3      T33:   0.2201 T12:  -0.0141                                     
REMARK   3      T13:   0.0200 T23:  -0.0348                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7089 L22:   0.1331                                     
REMARK   3      L33:   1.2232 L12:   0.2528                                     
REMARK   3      L13:  -0.0870 L23:  -0.2443                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0529 S12:   0.2347 S13:  -0.3762                       
REMARK   3      S21:   0.1339 S22:  -0.0779 S23:   0.1994                       
REMARK   3      S31:  -0.0275 S32:   0.3085 S33:  -0.0379                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 13:22)                           
REMARK   3    ORIGIN FOR THE GROUP (A):   5.1945  17.1093   2.8141              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1898 T22:   0.1335                                     
REMARK   3      T33:   0.1904 T12:  -0.0155                                     
REMARK   3      T13:  -0.0404 T23:   0.0131                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7387 L22:   0.7024                                     
REMARK   3      L33:   0.1930 L12:   0.0657                                     
REMARK   3      L13:  -0.0115 L23:   0.2317                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0097 S12:   0.2764 S13:  -0.1981                       
REMARK   3      S21:   0.2634 S22:   0.1242 S23:  -0.0791                       
REMARK   3      S31:   0.1627 S32:   0.1190 S33:   0.0166                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 23:29)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  23.9615  30.4885   7.4207              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1583 T22:   0.1576                                     
REMARK   3      T33:   0.1768 T12:   0.0114                                     
REMARK   3      T13:  -0.0752 T23:  -0.0338                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1862 L22:   0.2407                                     
REMARK   3      L33:   0.0108 L12:   0.0561                                     
REMARK   3      L13:   0.0325 L23:  -0.0252                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0600 S12:   0.1853 S13:   0.0483                       
REMARK   3      S21:  -0.0808 S22:  -0.0102 S23:  -0.1773                       
REMARK   3      S31:  -0.0857 S32:   0.2637 S33:  -0.0574                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 30:43)                           
REMARK   3    ORIGIN FOR THE GROUP (A):   6.9729  30.9253   1.6344              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0843 T22:   0.1074                                     
REMARK   3      T33:   0.0964 T12:   0.0062                                     
REMARK   3      T13:   0.0003 T23:  -0.0016                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4409 L22:   0.5361                                     
REMARK   3      L33:   0.0255 L12:  -0.0501                                     
REMARK   3      L13:  -0.0945 L23:   0.0282                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0175 S12:  -0.0731 S13:  -0.0784                       
REMARK   3      S21:   0.0180 S22:   0.0302 S23:  -0.0167                       
REMARK   3      S31:  -0.0011 S32:  -0.0683 S33:  -0.0053                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 44:54)                           
REMARK   3    ORIGIN FOR THE GROUP (A):   1.8727  31.1671   8.4163              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1299 T22:   0.1938                                     
REMARK   3      T33:   0.1731 T12:   0.0004                                     
REMARK   3      T13:   0.0216 T23:  -0.0250                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5157 L22:   0.7180                                     
REMARK   3      L33:   0.0731 L12:   0.0007                                     
REMARK   3      L13:  -0.1501 L23:  -0.1608                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0349 S12:  -0.3455 S13:   0.1066                       
REMARK   3      S21:   0.2418 S22:   0.0439 S23:   0.3605                       
REMARK   3      S31:   0.0931 S32:   0.0449 S33:   0.0132                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 55:68)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  10.4465  23.5779   9.5148              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1181 T22:   0.1454                                     
REMARK   3      T33:   0.1681 T12:  -0.0131                                     
REMARK   3      T13:  -0.0456 T23:   0.0141                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5306 L22:   0.2080                                     
REMARK   3      L33:   0.0627 L12:  -0.0370                                     
REMARK   3      L13:   0.0164 L23:   0.1146                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0349 S12:  -0.1463 S13:  -0.2290                       
REMARK   3      S21:   0.1766 S22:   0.0539 S23:   0.0340                       
REMARK   3      S31:   0.1194 S32:  -0.0171 S33:  -0.0014                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 69:76)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.1223  19.4685  -1.6050              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1089 T22:   0.1579                                     
REMARK   3      T33:   0.1592 T12:  -0.0205                                     
REMARK   3      T13:   0.0079 T23:  -0.0134                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3986 L22:   0.6762                                     
REMARK   3      L33:   0.1579 L12:  -0.5076                                     
REMARK   3      L13:  -0.0305 L23:   0.0922                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2520 S12:   0.0600 S13:  -0.0361                       
REMARK   3      S21:  -0.0789 S22:  -0.2400 S23:   0.1957                       
REMARK   3      S31:  -0.0080 S32:  -0.0904 S33:   0.0101                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 77:87)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  14.6399  30.2948  -1.1647              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0717 T22:   0.1190                                     
REMARK   3      T33:   0.1085 T12:   0.0072                                     
REMARK   3      T13:  -0.0091 T23:  -0.0036                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2051 L22:   0.4028                                     
REMARK   3      L33:   0.1908 L12:  -0.0678                                     
REMARK   3      L13:  -0.0921 L23:   0.0835                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0528 S12:   0.0236 S13:  -0.2462                       
REMARK   3      S21:  -0.0294 S22:  -0.0019 S23:  -0.2875                       
REMARK   3      S31:   0.0382 S32:   0.0474 S33:  -0.0254                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: chain 'A' and (resseq 88:100)                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.0716  20.4051  -5.6771              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0761 T22:   0.1296                                     
REMARK   3      T33:   0.1544 T12:  -0.0043                                     
REMARK   3      T13:   0.0188 T23:  -0.0592                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2834 L22:   0.2315                                     
REMARK   3      L33:   0.1486 L12:   0.0996                                     
REMARK   3      L13:   0.0081 L23:   0.0596                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0648 S12:   0.1185 S13:  -0.1771                       
REMARK   3      S21:   0.0256 S22:   0.0166 S23:   0.0095                       
REMARK   3      S31:   0.0175 S32:   0.0182 S33:  -0.0333                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 1:15)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   7.2555  53.6030  -7.2034              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0935 T22:   0.1343                                     
REMARK   3      T33:   0.1012 T12:  -0.0007                                     
REMARK   3      T13:   0.0269 T23:   0.0068                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2291 L22:   0.4405                                     
REMARK   3      L33:   0.2333 L12:  -0.0800                                     
REMARK   3      L13:  -0.0764 L23:   0.1093                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0713 S12:  -0.0008 S13:   0.0804                       
REMARK   3      S21:  -0.1155 S22:  -0.0383 S23:   0.0619                       
REMARK   3      S31:  -0.0335 S32:  -0.0753 S33:  -0.0051                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 16:21)                           
REMARK   3    ORIGIN FOR THE GROUP (A):   6.6214  52.7343  -1.4731              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1137 T22:   0.1399                                     
REMARK   3      T33:   0.0873 T12:  -0.0134                                     
REMARK   3      T13:   0.0185 T23:  -0.0209                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3378 L22:   0.3419                                     
REMARK   3      L33:   0.1770 L12:   0.1284                                     
REMARK   3      L13:  -0.1101 L23:   0.0408                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0990 S12:   0.0445 S13:   0.0768                       
REMARK   3      S21:  -0.0354 S22:  -0.0395 S23:   0.0270                       
REMARK   3      S31:  -0.0920 S32:  -0.0152 S33:  -0.0091                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 22:29)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.5396  46.8822   6.9987              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1235 T22:   0.1294                                     
REMARK   3      T33:   0.1977 T12:  -0.0404                                     
REMARK   3      T13:   0.0714 T23:  -0.0406                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4846 L22:   0.5388                                     
REMARK   3      L33:   0.2421 L12:   0.0230                                     
REMARK   3      L13:  -0.1487 L23:   0.2300                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0262 S12:   0.0485 S13:   0.1777                       
REMARK   3      S21:   0.1487 S22:  -0.2477 S23:   0.3209                       
REMARK   3      S31:   0.1047 S32:  -0.1878 S33:  -0.0530                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 30:42)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  10.0891  41.1953  -1.2541              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0683 T22:   0.0967                                     
REMARK   3      T33:   0.0749 T12:   0.0034                                     
REMARK   3      T13:   0.0099 T23:  -0.0055                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3119 L22:   0.3120                                     
REMARK   3      L33:   0.0150 L12:  -0.0374                                     
REMARK   3      L13:  -0.0081 L23:   0.0597                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0262 S12:   0.0561 S13:  -0.0542                       
REMARK   3      S21:   0.0114 S22:   0.0058 S23:   0.0855                       
REMARK   3      S31:   0.0738 S32:  -0.0125 S33:  -0.0135                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 43:52)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  16.3897  43.8289   4.3842              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1053 T22:   0.1369                                     
REMARK   3      T33:   0.0832 T12:   0.0135                                     
REMARK   3      T13:  -0.0021 T23:  -0.0168                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2251 L22:   0.3414                                     
REMARK   3      L33:   0.1616 L12:   0.0891                                     
REMARK   3      L13:   0.0966 L23:   0.0934                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0317 S12:  -0.0561 S13:   0.0575                       
REMARK   3      S21:   0.1315 S22:   0.0293 S23:  -0.0417                       
REMARK   3      S31:   0.0387 S32:   0.0943 S33:  -0.0346                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 53:59)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  11.1981  51.6337   5.8245              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0975 T22:   0.1269                                     
REMARK   3      T33:   0.0774 T12:   0.0068                                     
REMARK   3      T13:   0.0122 T23:  -0.0058                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2876 L22:   0.2252                                     
REMARK   3      L33:   0.0550 L12:  -0.0801                                     
REMARK   3      L13:   0.0358 L23:   0.0922                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1231 S12:  -0.1186 S13:  -0.0496                       
REMARK   3      S21:   0.0842 S22:   0.1548 S23:   0.0810                       
REMARK   3      S31:  -0.0228 S32:   0.1372 S33:  -0.0030                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 60:75)                           
REMARK   3    ORIGIN FOR THE GROUP (A):  13.7811  51.2024  -3.4036              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0914 T22:   0.1186                                     
REMARK   3      T33:   0.0810 T12:   0.0100                                     
REMARK   3      T13:   0.0199 T23:  -0.0043                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2564 L22:   0.3174                                     
REMARK   3      L33:   0.2142 L12:   0.0157                                     
REMARK   3      L13:  -0.1430 L23:   0.0952                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0655 S12:   0.0338 S13:   0.0172                       
REMARK   3      S21:  -0.0511 S22:  -0.0159 S23:   0.0023                       
REMARK   3      S31:  -0.1231 S32:   0.0397 S33:  -0.0151                       
REMARK   3   TLS GROUP : 17                                                     
REMARK   3    SELECTION: chain 'B' and (resseq 76:100)                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.3830  45.8586  -6.7310              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0594 T22:   0.1056                                     
REMARK   3      T33:   0.0716 T12:   0.0001                                     
REMARK   3      T13:   0.0045 T23:  -0.0021                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1654 L22:   0.5138                                     
REMARK   3      L33:   0.1089 L12:  -0.2948                                     
REMARK   3      L13:  -0.1452 L23:   0.2335                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0103 S12:   0.1103 S13:  -0.0453                       
REMARK   3      S21:  -0.0583 S22:  -0.0087 S23:   0.0487                       
REMARK   3      S31:   0.0246 S32:  -0.0119 S33:  -0.0085                       
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 4H5S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 03-OCT-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB075054.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 298                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-5A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29635                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: PHASES                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 58.51                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.96                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.15 M AMMONIUM SULFATE, 0.1 M NA-       
REMARK 280  HEPES, AND 20% PEG 4000, PH 8.0, VAPOR DIFFUSION, SITTING DROP,     
REMARK 280  TEMPERATURE 277K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
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       18.89467            
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       37.78933            
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       28.34200            
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       47.23667            
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        9.44733            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1520 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 9990 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 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 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     1                                                      
REMARK 465     LEU A     2                                                      
REMARK 465     THR A     3                                                      
REMARK 465     ASN A     4                                                      
REMARK 465     MET B     0                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     THR B  68    CG2                                                 
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  44     -130.42     50.56                                   
REMARK 500    ALA A  48      -62.97   -122.21                                   
REMARK 500    SER A  85     -135.53   -128.03                                   
REMARK 500    ARG B  43     -130.75     50.08                                   
REMARK 500    TYR B  83       52.83    -92.31                                   
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 266        DISTANCE =  5.14 ANGSTROMS                       
REMARK 525    HOH A 358        DISTANCE =  5.22 ANGSTROMS                       
DBREF  4H5S A    1   100  UNP    O95727   CRTAM_HUMAN     18    117             
DBREF  4H5S B    1   100  UNP    Q9BY67   CADM1_HUMAN     45    144             
SEQADV 4H5S MET A    0  UNP  O95727              EXPRESSION TAG                 
SEQADV 4H5S MET B    0  UNP  Q9BY67              EXPRESSION TAG                 
SEQRES   1 A  101  MET SER LEU THR ASN HIS THR GLU THR ILE THR VAL GLU          
SEQRES   2 A  101  GLU GLY GLN THR LEU THR LEU LYS CYS VAL THR SER LEU          
SEQRES   3 A  101  ARG LYS ASN SER SER LEU GLN TRP LEU THR PRO SER GLY          
SEQRES   4 A  101  PHE THR ILE PHE LEU ASN GLU TYR PRO ALA LEU LYS ASN          
SEQRES   5 A  101  SER LYS TYR GLN LEU LEU HIS HIS SER ALA ASN GLN LEU          
SEQRES   6 A  101  SER ILE THR VAL PRO ASN VAL THR LEU GLN ASP GLU GLY          
SEQRES   7 A  101  VAL TYR LYS CYS LEU HIS TYR SER ASP SER VAL SER THR          
SEQRES   8 A  101  LYS GLU VAL LYS VAL ILE VAL LEU ALA THR                      
SEQRES   1 B  101  MET GLN ASN LEU PHE THR LYS ASP VAL THR VAL ILE GLU          
SEQRES   2 B  101  GLY GLU VAL ALA THR ILE SER CYS GLN VAL ASN LYS SER          
SEQRES   3 B  101  ASP ASP SER VAL ILE GLN LEU LEU ASN PRO ASN ARG GLN          
SEQRES   4 B  101  THR ILE TYR PHE ARG ASP PHE ARG PRO LEU LYS ASP SER          
SEQRES   5 B  101  ARG PHE GLN LEU LEU ASN PHE SER SER SER GLU LEU LYS          
SEQRES   6 B  101  VAL SER LEU THR ASN VAL SER ILE SER ASP GLU GLY ARG          
SEQRES   7 B  101  TYR PHE CYS GLN LEU TYR THR ASP PRO PRO GLN GLU SER          
SEQRES   8 B  101  TYR THR THR ILE THR VAL LEU VAL PRO PRO                      
FORMUL   3  HOH   *374(H2 O)                                                    
HELIX    1   1 THR A   72  GLU A   76  5                                   5    
HELIX    2   2 SER B   71  GLU B   75  5                                   5    
SHEET    1   A 5 GLU A   7  GLU A  12  0                                        
SHEET    2   A 5 VAL A  88  LEU A  98  1  O  LYS A  94   N  ILE A   9           
SHEET    3   A 5 GLY A  77  TYR A  84 -1  N  TYR A  79   O  VAL A  93           
SHEET    4   A 5 SER A  30  LEU A  34 -1  N  SER A  30   O  TYR A  84           
SHEET    5   A 5 THR A  40  LEU A  43 -1  O  ILE A  41   N  TRP A  33           
SHEET    1   B 3 LEU A  17  VAL A  22  0                                        
SHEET    2   B 3 GLN A  63  VAL A  68 -1  O  VAL A  68   N  LEU A  17           
SHEET    3   B 3 GLN A  55  SER A  60 -1  N  HIS A  58   O  SER A  65           
SHEET    1   C 4 LEU B   3  PHE B   4  0                                        
SHEET    2   C 4 ALA B  16  VAL B  22 -1  O  GLN B  21   N  PHE B   4           
SHEET    3   C 4 GLU B  62  LEU B  67 -1  O  VAL B  65   N  ILE B  18           
SHEET    4   C 4 PHE B  53  SER B  59 -1  N  ASN B  57   O  LYS B  64           
SHEET    1   D 5 VAL B   8  ILE B  11  0                                        
SHEET    2   D 5 GLN B  88  LEU B  97  1  O  THR B  95   N  VAL B   8           
SHEET    3   D 5 GLY B  76  LEU B  82 -1  N  GLY B  76   O  ILE B  94           
SHEET    4   D 5 ILE B  30  LEU B  33 -1  N  GLN B  31   O  GLN B  81           
SHEET    5   D 5 THR B  39  PHE B  42 -1  O  ILE B  40   N  LEU B  32           
SSBOND   1 CYS A   21    CYS A   81                          1555   1555  2.05  
SSBOND   2 CYS B   20    CYS B   80                          1555   1555  2.04  
CISPEP   1 ASP B   85    PRO B   86          0         4.29                     
CRYST1   91.042   91.042   56.684  90.00  90.00 120.00 P 61          6          
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      0.010984  0.006342  0.000000        0.00000                         
SCALE2      0.000000  0.012683  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017642        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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