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Database: PDB
Entry: 5UUI
LinkDB: 5UUI
Original site: 5UUI 
HEADER    IMMUNE SYSTEM                           16-FEB-17   5UUI              
TITLE     CRYSTAL STRUCTURE OF SPIN-LABELED T77C TNFA                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TUMOR NECROSIS FACTOR;                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CACHECTIN,TNF-ALPHA,TUMOR NECROSIS FACTOR LIGAND SUPERFAMILY
COMPND   5 MEMBER 2,TNF-A;                                                      
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: MTSL                                                  
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: TNF, TNFA, TNFSF2;                                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    T77C, TNFA, TNF ALPHA, CYTOKINE, IMMUNE SYSTEM                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.S.HORANYI,D.M.DRANOW,T.CESKA                                        
REVDAT   2   09-AUG-17 5UUI    1       JRNL                                     
REVDAT   1   02-AUG-17 5UUI    0                                                
JRNL        AUTH   B.CARRINGTON,W.K.MYERS,P.HORANYI,M.CALMIANO,A.D.G.LAWSON     
JRNL        TITL   NATURAL CONFORMATIONAL SAMPLING OF HUMAN TNF ALPHA           
JRNL        TITL 2 VISUALIZED BY DOUBLE ELECTRON-ELECTRON RESONANCE.            
JRNL        REF    BIOPHYS. J.                   V. 113   371 2017              
JRNL        REFN                   ESSN 1542-0086                               
JRNL        PMID   28746848                                                     
JRNL        DOI    10.1016/J.BPJ.2017.06.007                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (DEV_2356: ???)                               
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.83                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.970                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 26091                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.148                           
REMARK   3   R VALUE            (WORKING SET) : 0.139                           
REMARK   3   FREE R VALUE                     : 0.170                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 8.200                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2115                            
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 10.0030 -  3.4108    0.88     1555   124  0.0937 0.1431        
REMARK   3     2  3.4108 -  2.7253    0.89     1574   131  0.1230 0.1561        
REMARK   3     3  2.7253 -  2.3862    0.91     1611   116  0.1418 0.1500        
REMARK   3     4  2.3862 -  2.1704    0.89     1565   157  0.1528 0.1992        
REMARK   3     5  2.1704 -  2.0162    0.90     1601   150  0.1574 0.1808        
REMARK   3     6  2.0162 -  1.8982    0.89     1579   159  0.1586 0.1900        
REMARK   3     7  1.8982 -  1.8037    0.91     1606   138  0.1621 0.1887        
REMARK   3     8  1.8037 -  1.7256    0.93     1650   100  0.1702 0.1492        
REMARK   3     9  1.7256 -  1.6595    0.93     1652   126  0.1711 0.2077        
REMARK   3    10  1.6595 -  1.6025    0.90     1569   172  0.1830 0.1779        
REMARK   3    11  1.6025 -  1.5525    0.91     1602   162  0.1847 0.2006        
REMARK   3    12  1.5525 -  1.5083    0.90     1600   166  0.1879 0.1954        
REMARK   3    13  1.5083 -  1.4687    0.92     1618   138  0.2135 0.2295        
REMARK   3    14  1.4687 -  1.4330    0.92     1643   132  0.2365 0.2338        
REMARK   3    15  1.4330 -  1.4005    0.83     1477   145  0.2496 0.2704        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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)     : NULL             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.050           
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      :  0.011           1051                                  
REMARK   3   ANGLE     :  1.274           1441                                  
REMARK   3   CHIRALITY :  0.093            166                                  
REMARK   3   PLANARITY :  0.005            184                                  
REMARK   3   DIHEDRAL  : 18.184            368                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 9 THROUGH 27 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  50.7547  57.8178  15.4305              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0460 T22:   0.1332                                     
REMARK   3      T33:   0.1212 T12:  -0.0073                                     
REMARK   3      T13:  -0.0218 T23:  -0.0380                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.0587 L22:   2.9478                                     
REMARK   3      L33:   4.2639 L12:  -0.1275                                     
REMARK   3      L13:  -2.1452 L23:  -0.6038                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1653 S12:   0.0823 S13:   0.0414                       
REMARK   3      S21:  -0.0912 S22:  -0.0723 S23:  -0.2793                       
REMARK   3      S31:  -0.2497 S32:   0.4102 S33:  -0.1169                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 28 THROUGH 38 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  51.0388  61.1427  20.0789              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0744 T22:   0.1205                                     
REMARK   3      T33:   0.1313 T12:  -0.0088                                     
REMARK   3      T13:   0.0010 T23:  -0.0250                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6318 L22:   4.3711                                     
REMARK   3      L33:   2.2453 L12:  -1.3181                                     
REMARK   3      L13:   1.2440 L23:   1.8567                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0872 S12:  -0.0674 S13:   0.3401                       
REMARK   3      S21:   0.0944 S22:   0.1223 S23:  -0.2935                       
REMARK   3      S31:  -0.0600 S32:   0.1633 S33:  -0.0128                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 39 THROUGH 83 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  44.3269  50.5890  14.6831              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0581 T22:   0.0701                                     
REMARK   3      T33:   0.0982 T12:   0.0003                                     
REMARK   3      T13:  -0.0137 T23:  -0.0129                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2914 L22:   1.1344                                     
REMARK   3      L33:   2.6520 L12:   0.2488                                     
REMARK   3      L13:  -0.2855 L23:  -0.5578                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0264 S12:  -0.0025 S13:  -0.0899                       
REMARK   3      S21:  -0.0146 S22:   0.0325 S23:  -0.1148                       
REMARK   3      S31:   0.1300 S32:   0.0340 S33:  -0.0700                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 84 THROUGH 112 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  41.7028  44.4627   9.7795              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1085 T22:   0.0781                                     
REMARK   3      T33:   0.1495 T12:   0.0153                                     
REMARK   3      T13:  -0.0052 T23:  -0.0239                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4508 L22:   1.4955                                     
REMARK   3      L33:   2.5401 L12:   0.8623                                     
REMARK   3      L13:  -1.0793 L23:   0.5729                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0671 S12:   0.0690 S13:  -0.2601                       
REMARK   3      S21:   0.0544 S22:   0.0467 S23:  -0.2113                       
REMARK   3      S31:   0.2940 S32:   0.0435 S33:   0.1419                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 113 THROUGH 126 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  38.0853  54.1139   9.4442              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0554 T22:   0.0819                                     
REMARK   3      T33:   0.0819 T12:   0.0021                                     
REMARK   3      T13:  -0.0028 T23:  -0.0140                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1861 L22:   2.0677                                     
REMARK   3      L33:   5.2718 L12:   0.2446                                     
REMARK   3      L13:  -0.9162 L23:  -1.9449                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0600 S12:   0.0870 S13:   0.0433                       
REMARK   3      S21:  -0.0141 S22:   0.0760 S23:  -0.0180                       
REMARK   3      S31:  -0.0762 S32:  -0.1735 S33:  -0.1467                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 127 THROUGH 135 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.4846  44.4644  21.2047              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1518 T22:   0.1596                                     
REMARK   3      T33:   0.1473 T12:   0.0194                                     
REMARK   3      T13:  -0.0597 T23:   0.0152                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1214 L22:   3.2907                                     
REMARK   3      L33:   3.1851 L12:  -0.2054                                     
REMARK   3      L13:   0.0015 L23:  -2.8919                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0873 S12:  -0.0754 S13:  -0.2935                       
REMARK   3      S21:  -0.0464 S22:  -0.0583 S23:  -0.1627                       
REMARK   3      S31:   0.4988 S32:   0.5243 S33:   0.3129                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 136 THROUGH 157 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  45.5529  56.8298   9.2038              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0397 T22:   0.1004                                     
REMARK   3      T33:   0.1021 T12:  -0.0118                                     
REMARK   3      T13:   0.0049 T23:  -0.0164                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3875 L22:   1.2737                                     
REMARK   3      L33:   3.6699 L12:  -0.5774                                     
REMARK   3      L13:  -0.2677 L23:   1.4859                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0550 S12:  -0.0004 S13:   0.0545                       
REMARK   3      S21:  -0.1028 S22:   0.0245 S23:  -0.1077                       
REMARK   3      S31:  -0.1009 S32:   0.1100 S33:  -0.0702                       
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 5UUI COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 24-FEB-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000226477.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-MAR-16                          
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               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-F                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97872                            
REMARK 200  MONOCHROMATOR                  : DIAMOND [111]                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26091                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 32.830                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 3.780                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.07400                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.7100                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.43                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 91.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.02                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.57200                            
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: PHASER                                                
REMARK 200 STARTING MODEL: 1TNF                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.44                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.00                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: TNFA (VCID10616, B114005) AT 10 MG/ML    
REMARK 280  (IN 10 MM HEPES, PH = 7.5, 150 MM NACL) WAS MIXED WITH AN EQUAL     
REMARK 280  VOLUME OF PROTEIN SOLUTION AND A SOLUTION CONTAINING 24% (W/V)      
REMARK 280  PEG-4000, 0.24 M MGCL2, 0.05% DDM, AND 0.1 M HEPES/NAOH, PH=8.5.    
REMARK 280  CRYSTALS WERE PRODUCED BY SITTING DROP VAPOR DIFFUSION AT 16        
REMARK 280  DEGREES CELSIUS. CRYSTALS WERE THEN SOAKED WITH THE SAME            
REMARK 280  SOLUTION SUPPLEMENTED WITH 10% MTSL FOR ONE WEEK AND HARVESTED      
REMARK 280  WITH PARAFFIN OIL., PH 8.5, VAPOR DIFFUSION, SITTING DROP,          
REMARK 280  TEMPERATURE 289K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: H 3                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   X+2/3,Y+1/3,Z+1/3                                       
REMARK 290       5555   -Y+2/3,X-Y+1/3,Z+1/3                                    
REMARK 290       6555   -X+Y+2/3,-X+1/3,Z+1/3                                   
REMARK 290       7555   X+1/3,Y+2/3,Z+2/3                                       
REMARK 290       8555   -Y+1/3,X-Y+2/3,Z+2/3                                    
REMARK 290       9555   -X+Y+1/3,-X+2/3,Z+2/3                                   
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        0.00000            
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        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       32.83000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       18.95441            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       28.03000            
REMARK 290   SMTRY1   5 -0.500000 -0.866025  0.000000       32.83000            
REMARK 290   SMTRY2   5  0.866025 -0.500000  0.000000       18.95441            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       28.03000            
REMARK 290   SMTRY1   6 -0.500000  0.866025  0.000000       32.83000            
REMARK 290   SMTRY2   6 -0.866025 -0.500000  0.000000       18.95441            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       28.03000            
REMARK 290   SMTRY1   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       37.90882            
REMARK 290   SMTRY3   7  0.000000  0.000000  1.000000       56.06000            
REMARK 290   SMTRY1   8 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.866025 -0.500000  0.000000       37.90882            
REMARK 290   SMTRY3   8  0.000000  0.000000  1.000000       56.06000            
REMARK 290   SMTRY1   9 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025 -0.500000  0.000000       37.90882            
REMARK 290   SMTRY3   9  0.000000  0.000000  1.000000       56.06000            
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: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5240 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16320 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -38.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2 -0.500000 -0.866025  0.000000       98.49000            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000       56.86323            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000      113.72646            
REMARK 350   BIOMT3   3  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      HOH A 351  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 352  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     SER A     0                                                      
REMARK 465     VAL A     1                                                      
REMARK 465     ARG A     2                                                      
REMARK 465     SER A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     SER A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     PRO A     8                                                      
REMARK 465     CYS A    69                                                      
REMARK 465     PRO A    70                                                      
REMARK 465     SER A    71                                                      
REMARK 465     THR A    72                                                      
REMARK 465     HIS A    73                                                      
REMARK 465     CYS A   101                                                      
REMARK 465     GLN A   102                                                      
REMARK 465     ARG A   103                                                      
REMARK 465     GLU A   104                                                      
REMARK 465     THR A   105                                                      
REMARK 465     PRO A   106                                                      
REMARK 465     GLU A   107                                                      
REMARK 465     GLY A   108                                                      
REMARK 465     ALA A   109                                                      
REMARK 465     GLU A   110                                                      
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     SER A   9    OG                                                  
REMARK 470     ASP A  10    CG   OD1  OD2                                       
REMARK 470     LYS A  11    CG   CD   CE   NZ                                   
REMARK 470     GLU A  23    CG   CD   OE1  OE2                                  
REMARK 470     ARG A  44    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     VAL A  74    CG1  CG2                                            
REMARK 470     VAL A  85    CG1  CG2                                            
REMARK 470     TYR A  87    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     GLN A  88    CG   CD   OE1  NE2                                  
REMARK 470     LYS A  98    CG   CD   CE   NZ                                   
REMARK 470     LYS A 112    CG   CD   CE   NZ                                   
REMARK 470     GLU A 146    CG   CD   OE1  OE2                                  
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   OD1  ASN A    92     O    HOH A   301              2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    CYS A  77   CA  -  CB  -  SG  ANGL. DEV. = -14.1 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LEU A  37       89.41   -159.67                                   
REMARK 500    GLN A  88       48.70    -78.69                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     MTN A  200                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MTN A 200                 
DBREF  5UUI A    1   157  UNP    P01375   TNFA_HUMAN      77    233             
SEQADV 5UUI SER A    0  UNP  P01375              EXPRESSION TAG                 
SEQADV 5UUI CYS A   77  UNP  P01375    THR   153 ENGINEERED MUTATION            
SEQRES   1 A  158  SER VAL ARG SER SER SER ARG THR PRO SER ASP LYS PRO          
SEQRES   2 A  158  VAL ALA HIS VAL VAL ALA ASN PRO GLN ALA GLU GLY GLN          
SEQRES   3 A  158  LEU GLN TRP LEU ASN ARG ARG ALA ASN ALA LEU LEU ALA          
SEQRES   4 A  158  ASN GLY VAL GLU LEU ARG ASP ASN GLN LEU VAL VAL PRO          
SEQRES   5 A  158  SER GLU GLY LEU TYR LEU ILE TYR SER GLN VAL LEU PHE          
SEQRES   6 A  158  LYS GLY GLN GLY CYS PRO SER THR HIS VAL LEU LEU CYS          
SEQRES   7 A  158  HIS THR ILE SER ARG ILE ALA VAL SER TYR GLN THR LYS          
SEQRES   8 A  158  VAL ASN LEU LEU SER ALA ILE LYS SER PRO CYS GLN ARG          
SEQRES   9 A  158  GLU THR PRO GLU GLY ALA GLU ALA LYS PRO TRP TYR GLU          
SEQRES  10 A  158  PRO ILE TYR LEU GLY GLY VAL PHE GLN LEU GLU LYS GLY          
SEQRES  11 A  158  ASP ARG LEU SER ALA GLU ILE ASN ARG PRO ASP TYR LEU          
SEQRES  12 A  158  ASP PHE ALA GLU SER GLY GLN VAL TYR PHE GLY ILE ILE          
SEQRES  13 A  158  ALA LEU                                                      
HET    MTN  A 200      12                                                       
HETNAM     MTN S-[(1-OXYL-2,2,5,5-TETRAMETHYL-2,5-DIHYDRO-1H-PYRROL-3-          
HETNAM   2 MTN  YL)METHYL] METHANESULFONOTHIOATE                                
HETSYN     MTN MTSL                                                             
FORMUL   2  MTN    C10 H18 N O3 S2                                              
FORMUL   3  HOH   *52(H2 O)                                                     
HELIX    1 AA1 ARG A  138  LEU A  142  5                                   5    
SHEET    1 AA1 3 TRP A  28  LEU A  29  0                                        
SHEET    2 AA1 3 VAL A  13  ALA A  18 -1  N  VAL A  17   O  LEU A  29           
SHEET    3 AA1 3 LEU A  36  ALA A  38 -1  O  ALA A  38   N  VAL A  13           
SHEET    1 AA2 5 TRP A  28  LEU A  29  0                                        
SHEET    2 AA2 5 VAL A  13  ALA A  18 -1  N  VAL A  17   O  LEU A  29           
SHEET    3 AA2 5 TYR A 151  ALA A 156 -1  O  PHE A 152   N  VAL A  16           
SHEET    4 AA2 5 GLY A  54  GLN A  67 -1  N  LEU A  57   O  ILE A 155           
SHEET    5 AA2 5 PRO A 113  LEU A 126 -1  O  PHE A 124   N  TYR A  56           
SHEET    1 AA3 5 GLU A  42  ARG A  44  0                                        
SHEET    2 AA3 5 GLN A  47  VAL A  49 -1  O  VAL A  49   N  GLU A  42           
SHEET    3 AA3 5 ARG A 131  ILE A 136 -1  O  LEU A 132   N  LEU A  48           
SHEET    4 AA3 5 LEU A  76  ILE A  83 -1  N  ILE A  83   O  ARG A 131           
SHEET    5 AA3 5 LYS A  90  LYS A  98 -1  O  VAL A  91   N  ARG A  82           
LINK         SG  CYS A  77                 S1  MTN A 200     1555   1555  2.09  
SITE     1 AC1  5 LEU A  75  CYS A  77  SER A  86  ILE A  97                    
SITE     2 AC1  5 ASN A 137                                                     
CRYST1   65.660   65.660   84.090  90.00  90.00 120.00 H 3           9          
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      0.015230  0.008793  0.000000        0.00000                         
SCALE2      0.000000  0.017586  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011892        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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