GenomeNet

Database: PDB
Entry: 5M2J
LinkDB: 5M2J
Original site: 5M2J 
HEADER    CYTOKINE                                13-OCT-16   5M2J              
TITLE     COMPLEX BETWEEN HUMAN TNF ALPHA AND LLAMA VHH2                        
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 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: ANTI-(ED-B) SCFV;                                          
COMPND   9 CHAIN: D;                                                            
COMPND  10 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: TNF, TNFA, TNFSF2;                                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606;                                                
SOURCE  12 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE  13 EXPRESSION_SYSTEM_TAXID: 511693                                      
KEYWDS    HUMAN TNF ALPHA LLAMA VHH2, CYTOKINE                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.CAMBILLAU,S.SPINELLI,A.DESMYTER,H.DE HAARD                          
REVDAT   2   06-SEP-17 5M2J    1       JRNL                                     
REVDAT   1   30-AUG-17 5M2J    0                                                
JRNL        AUTH   E.BEIRNAERT,A.DESMYTER,S.SPINELLI,M.LAUWEREYS,L.AARDEN,      
JRNL        AUTH 2 T.DREIER,R.LORIS,K.SILENCE,C.POLLET,C.CAMBILLAU,H.DE HAARD   
JRNL        TITL   BIVALENT LLAMA SINGLE-DOMAIN ANTIBODY FRAGMENTS AGAINST      
JRNL        TITL 2 TUMOR NECROSIS FACTOR HAVE PICOMOLAR POTENCIES DUE TO        
JRNL        TITL 3 INTRAMOLECULAR INTERACTIONS.                                 
JRNL        REF    FRONT IMMUNOL                 V.   8   867 2017              
JRNL        REFN                   ESSN 1664-3224                               
JRNL        PMID   28824615                                                     
JRNL        DOI    10.3389/FIMMU.2017.00867                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.10.1                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.28                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 21089                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.160                          
REMARK   3   R VALUE            (WORKING SET)  : 0.158                          
REMARK   3   FREE R VALUE                      : 0.196                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.960                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1045                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 11                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.90                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.99                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 97.86                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2723                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1575                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2605                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1556                   
REMARK   3   BIN FREE R VALUE                        : 0.1996                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.33                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 118                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1964                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 351                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.63                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 19.78                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.26700                                              
REMARK   3    B22 (A**2) : 0.26700                                              
REMARK   3    B33 (A**2) : -0.53410                                             
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.180               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.148               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.130               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.134               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.124               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.921                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2012   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2735   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 672    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 49     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 291    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2012   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 253    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2490   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.11                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.91                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.90                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   -9.3625  -41.5127    3.3853           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0034 T22:   -0.0364                                    
REMARK   3     T33:   -0.0167 T12:   -0.0020                                    
REMARK   3     T13:   -0.0143 T23:   -0.0135                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6436 L22:    1.2502                                    
REMARK   3     L33:    0.5919 L12:   -0.0552                                    
REMARK   3     L13:   -0.0323 L23:    0.0396                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0031 S12:   -0.0059 S13:    0.0115                     
REMARK   3     S21:   -0.0069 S22:   -0.0063 S23:    0.0904                     
REMARK   3     S31:   -0.0101 S32:   -0.0373 S33:    0.0033                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { D|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   -6.2338  -16.4578   -4.3364           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0132 T22:   -0.0276                                    
REMARK   3     T33:   -0.0247 T12:    0.0030                                    
REMARK   3     T13:   -0.0332 T23:    0.0145                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3384 L22:    2.5046                                    
REMARK   3     L33:    0.5506 L12:   -0.0011                                    
REMARK   3     L13:   -0.1352 L23:   -0.7762                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0209 S12:    0.0307 S13:   -0.0261                     
REMARK   3     S21:   -0.0043 S22:   -0.0021 S23:    0.0197                     
REMARK   3     S31:   -0.0304 S32:    0.0299 S33:    0.0230                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5M2J COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 14-OCT-16.                  
REMARK 100 THE DEPOSITION ID IS D_1200001806.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-OCT-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.931                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21089                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 48.300                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.9                               
REMARK 200  DATA REDUNDANCY                : 2.900                              
REMARK 200  R MERGE                    (I) : 0.03500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 23.5000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.10000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 11.00                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 5M2I                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.56                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 TO 300 NL OF PROTEIN AT 11 MG PER    
REMARK 280  ML IN HEPES 10 MM PH 7.0 WITH 100 NL OF PRECIPITANT SOLUTION        
REMARK 280  CONTAINING 12% 130 MM NACL AND 366 MM CACL2 AND 70 MM CAPS PH       
REMARK 280  9.0 AND 30 MM MES PH 8.0, VAPOR DIFFUSION, SITTING DROP,            
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63                             
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,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-Y,X,Z+1/2                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -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        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       31.36500            
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       31.36500            
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       31.36500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC                          
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC                   
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 5490 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 17250 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -39.0 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      -43.65500            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000      -75.61268            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -0.500000  0.866025  0.000000       43.65500            
REMARK 350   BIOMT2   3 -0.866025 -0.500000  0.000000      -75.61268            
REMARK 350   BIOMT3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 6100 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
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     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     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 465     ALA A   111                                                      
REMARK 465     LYS A   112                                                      
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     ASP A  10    CG   OD1  OD2                                       
REMARK 470     ARG A  31    CD   NE   CZ   NH1  NH2                             
REMARK 470     GLN A 102    CG   CD   OE1  NE2                                  
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       76.90   -165.05                                   
REMARK 500    HIS A  73      107.22    -49.71                                   
REMARK 500    ALA D  92      170.52    173.64                                   
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 347        DISTANCE =  7.90 ANGSTROMS                       
REMARK 525    HOH D 402        DISTANCE =  6.06 ANGSTROMS                       
REMARK 525    HOH D 403        DISTANCE =  6.23 ANGSTROMS                       
REMARK 525    HOH D 404        DISTANCE =  6.24 ANGSTROMS                       
DBREF  5M2J A    1   157  UNP    P01375   TNFA_HUMAN      77    233             
DBREF  5M2J D    1   115  PDB    5M2J     5M2J             1    115             
SEQRES   1 A  157  VAL ARG SER SER SER ARG THR PRO SER ASP LYS PRO VAL          
SEQRES   2 A  157  ALA HIS VAL VAL ALA ASN PRO GLN ALA GLU GLY GLN LEU          
SEQRES   3 A  157  GLN TRP LEU ASN ARG ARG ALA ASN ALA LEU LEU ALA ASN          
SEQRES   4 A  157  GLY VAL GLU LEU ARG ASP ASN GLN LEU VAL VAL PRO SER          
SEQRES   5 A  157  GLU GLY LEU TYR LEU ILE TYR SER GLN VAL LEU PHE LYS          
SEQRES   6 A  157  GLY GLN GLY CYS PRO SER THR HIS VAL LEU LEU THR HIS          
SEQRES   7 A  157  THR ILE SER ARG ILE ALA VAL SER TYR GLN THR LYS VAL          
SEQRES   8 A  157  ASN LEU LEU SER ALA ILE LYS SER PRO CYS GLN ARG GLU          
SEQRES   9 A  157  THR PRO GLU GLY ALA GLU ALA LYS PRO TRP TYR GLU PRO          
SEQRES  10 A  157  ILE TYR LEU GLY GLY VAL PHE GLN LEU GLU LYS GLY ASP          
SEQRES  11 A  157  ARG LEU SER ALA GLU ILE ASN ARG PRO ASP TYR LEU ASP          
SEQRES  12 A  157  PHE ALA GLU SER GLY GLN VAL TYR PHE GLY ILE ILE ALA          
SEQRES  13 A  157  LEU                                                          
SEQRES   1 D  115  GLN VAL GLN LEU VAL GLU SER GLY GLY GLY LEU VAL GLN          
SEQRES   2 D  115  PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY          
SEQRES   3 D  115  PHE THR PHE SER ASN TYR TRP MET TYR TRP VAL ARG GLN          
SEQRES   4 D  115  ALA PRO GLY LYS GLY LEU GLU TRP VAL SER GLU ILE ASN          
SEQRES   5 D  115  THR ASN GLY LEU ILE THR LYS TYR PRO ASP SER VAL LYS          
SEQRES   6 D  115  GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN THR          
SEQRES   7 D  115  LEU TYR LEU GLN MET ASN SER LEU LYS PRO GLU ASP THR          
SEQRES   8 D  115  ALA LEU TYR TYR CYS ALA ARG SER PRO SER GLY PHE ASN          
SEQRES   9 D  115  ARG GLY GLN GLY THR GLN VAL THR VAL SER SER                  
FORMUL   3  HOH   *351(H2 O)                                                    
HELIX    1 AA1 ARG A  138  LEU A  142  5                                   5    
HELIX    2 AA2 THR D   28  TYR D   32  5                                   5    
HELIX    3 AA3 LYS D   87  THR D   91  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  GLY A  66 -1  N  TYR A  59   O  GLY A 153           
SHEET    5 AA2 5 TRP A 114  LEU A 126 -1  O  GLU A 116   N  PHE A  64           
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  LEU A  94   N  ILE A  80           
SHEET    1 AA4 4 GLN D   3  SER D   7  0                                        
SHEET    2 AA4 4 LEU D  18  SER D  25 -1  O  SER D  21   N  SER D   7           
SHEET    3 AA4 4 THR D  78  MET D  83 -1  O  MET D  83   N  LEU D  18           
SHEET    4 AA4 4 PHE D  68  ASP D  73 -1  N  ASP D  73   O  THR D  78           
SHEET    1 AA5 6 LEU D  11  VAL D  12  0                                        
SHEET    2 AA5 6 THR D 109  VAL D 113  1  O  THR D 112   N  VAL D  12           
SHEET    3 AA5 6 ALA D  92  ALA D  97 -1  N  TYR D  94   O  THR D 109           
SHEET    4 AA5 6 MET D  34  GLN D  39 -1  N  VAL D  37   O  TYR D  95           
SHEET    5 AA5 6 GLU D  46  ILE D  51 -1  O  GLU D  46   N  ARG D  38           
SHEET    6 AA5 6 THR D  58  LYS D  59 -1  O  LYS D  59   N  GLU D  50           
SSBOND   1 CYS A   69    CYS A  101                          1555   1555  2.03  
SSBOND   2 CYS D   22    CYS D   96                          1555   1555  2.01  
CRYST1   87.310   87.310   62.730  90.00  90.00 120.00 P 63          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      0.011453  0.006613  0.000000        0.00000                         
SCALE2      0.000000  0.013225  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015941        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system