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Database: PDB
Entry: 4QY7
LinkDB: 4QY7
Original site: 4QY7 
HEADER    STRUCTURAL GENOMICS, UNKNOWN FUNCTION   23-JUL-14   4QY7              
TITLE     CRYSTAL STRUCTURE OF A YOBA PROTEIN (BSU18810) FROM BACILLUS SUBTILIS 
TITLE    2 SUBSP. SUBTILIS STR. 168 AT 1.55 A RESOLUTION                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UNCHARACTERIZED PROTEIN YOBA;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS STR. 168;     
SOURCE   3 ORGANISM_TAXID: 224308;                                              
SOURCE   4 STRAIN: 168;                                                         
SOURCE   5 GENE: YOBA, BSU18810;                                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: PB1;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: SPEEDET                                   
KEYWDS    PF11518 FAMILY PROTEIN, DUF3221, OB-FOLD, STRUCTURAL GENOMICS, JOINT  
KEYWDS   2 CENTER FOR STRUCTURAL GENOMICS, JCSG, PROTEIN STRUCTURE INITIATIVE,  
KEYWDS   3 PSI-BIOLOGY, UNKNOWN FUNCTION                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                           
REVDAT   3   22-NOV-17 4QY7    1       REMARK                                   
REVDAT   2   24-DEC-14 4QY7    1       TITLE                                    
REVDAT   1   20-AUG-14 4QY7    0                                                
JRNL        AUTH   JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG)                  
JRNL        TITL   CRYSTAL STRUCTURE OF A HYPOTHETICAL PROTEIN (YOBA) FROM      
JRNL        TITL 2 BACILLUS SUBTILIS SUBSP. SUBTILIS STR. 168 AT 1.55 A         
JRNL        TITL 3 RESOLUTION                                                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.55 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT 2.10.0                                    
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK,              
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.75                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 12850                          
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)  : 0.192                          
REMARK   3   R VALUE            (WORKING SET)  : 0.190                          
REMARK   3   FREE R VALUE                      : 0.223                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.880                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 627                            
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               : 6                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.55                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.70                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.24                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2969                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2085                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2811                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2077                   
REMARK   3   BIN FREE R VALUE                        : 0.2232                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.32                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 158                      
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            : 730                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 7                                       
REMARK   3   SOLVENT ATOMS            : 89                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 21.03                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.83                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.75430                                             
REMARK   3    B22 (A**2) : -0.89360                                             
REMARK   3    B33 (A**2) : 2.64790                                              
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) : 0.232               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
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      : 0.957                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.939                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1645   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3011   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 486    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 26     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 243    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1645   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : 0      ; 5.000  ; SEMIHARMONIC        
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 110    ; 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   : 1872   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.08                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.87                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.96                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION:   A    0    A  120                                     
REMARK   3    ORIGIN FOR THE GROUP (A):    7.7967    7.1928    8.7526           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0511 T22:   -0.0311                                    
REMARK   3     T33:   -0.0591 T12:   -0.0216                                    
REMARK   3     T13:   -0.0052 T23:    0.0031                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3475 L22:    1.4624                                    
REMARK   3     L33:    2.5841 L12:   -0.6103                                    
REMARK   3     L13:    0.1497 L23:    0.4900                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0620 S12:    0.0001 S13:    0.0116                     
REMARK   3     S21:   -0.0663 S22:    0.0031 S23:    0.0131                     
REMARK   3     S31:    0.0350 S32:   -0.1071 S33:   -0.0651                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: 1. ZERO OCCUPANCY HYDROGENS WERE          
REMARK   3  INCLUDED DURING REFINEMENT TO IMPROVE THE ANTI-BUMPING              
REMARK   3  RESTRAINTS. 2. ATOM RECORDS CONTAIN SUM OF TLS AND RESIDUAL B       
REMARK   3  FACTORS. 3. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U        
REMARK   3  FACTORS. 4. A MET-INHIBITION PROTOCOL WAS USED FOR                  
REMARK   3  SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE       
REMARK   3  OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO        
REMARK   3  0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET          
REMARK   3  INCORPORATION. 5. MAD PHASE RESTRAINTS WERE USED DURING             
REMARK   3  REFINEMENT. 6. NONAETHYLENE GLYCOL (2PE) MOLECULE FROM THE          
REMARK   3  CRYSTALLIZATION SOLUTION ARE MODELED.                               
REMARK   4                                                                      
REMARK   4 4QY7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-JUL-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000086662.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-JUN-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL14-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.95369,0.97937,0.97922            
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL SI(111)             
REMARK 200  OPTICS                         : VERTICAL FOCUSING MIRROR; DOUBLE   
REMARK 200                                   CRYSTAL SI(111) MONOCHROMATOR      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 325 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE JANUARY 10, 2014            
REMARK 200                                   BUILT=20140307                     
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12907                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.550                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.746                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.3                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.03100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.8300                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.61                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.52100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: MAD                                            
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SHELX, SHARP, SHELXD                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.15                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 5.00% POLYETHYLENE GLYCOL 3000, 40.00%   
REMARK 280  POLYETHYLENE GLYCOL 400, 0.1M MES PH 6.0, NANODROP, VAPOR           
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       13.77800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       40.62250            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       18.99400            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       40.62250            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       13.77800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       18.99400            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 300 REMARK: CRYSTAL PACKING ANALYSIS SUGGESTS THE ASSIGNMENT OF A        
REMARK 300 MONOMER AS THE SIGNIFICANT OLIGOMERIZATION STATE.                    
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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  29    CG   OD1  OD2                                       
REMARK 470     GLU A  30    CG   CD   OE1  OE2                                  
REMARK 470     LYS A  32    CG   CD   CE   NZ                                   
REMARK 470     ASP A  53    CG   OD1  OD2                                       
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     2PE 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 2PE A 200                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: JCSG-418978   RELATED DB: TARGETTRACK                    
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THIS CONSTRUCT WAS EXPRESSED WITH AN N-TERMINAL PURIFICATION TAG     
REMARK 999 MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING   
REMARK 999 ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 29-120 OF THE TARGET         
REMARK 999 SEQUENCE.                                                            
DBREF  4QY7 A   29   120  UNP    O31835   YOBA_BACSU      29    120             
SEQADV 4QY7 GLY A    0  UNP  O31835              LEADER SEQUENCE                
SEQRES   1 A   93  GLY ASP GLU THR LYS MSE GLN SER LEU VAL GLY TYR VAL          
SEQRES   2 A   93  VAL LEU LYS ASP ASN GLU ARG ALA ILE LEU ILE THR ASP          
SEQRES   3 A   93  THR LYS ALA PRO GLY LYS GLU ASP TYR ASN LEU SER GLU          
SEQRES   4 A   93  GLY GLN LEU MSE ASN LYS PHE LYS ASN ASN ILE VAL ILE          
SEQRES   5 A   93  VAL GLY LEU SER GLU ILE ASP ASN THR ASP ASP LEU LYS          
SEQRES   6 A   93  ARG GLY GLU LYS ILE LYS VAL TRP PHE HIS THR ARG LYS          
SEQRES   7 A   93  GLU SER ASN PRO PRO SER ALA THR ILE GLN LYS TYR GLU          
SEQRES   8 A   93  LEU LEU                                                      
MODRES 4QY7 MSE A   33  MET  SELENOMETHIONINE                                   
MODRES 4QY7 MSE A   70  MET  SELENOMETHIONINE                                   
HET    MSE  A  33       8                                                       
HET    MSE  A  70      13                                                       
HET    2PE  A 200       7                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM     2PE NONAETHYLENE GLYCOL                                              
FORMUL   1  MSE    2(C5 H11 N O2 SE)                                            
FORMUL   2  2PE    C18 H38 O10                                                  
FORMUL   3  HOH   *89(H2 O)                                                     
HELIX    1   1 GLY A   58  LEU A   64  5                                   7    
HELIX    2   2 SER A   65  PHE A   73  1                                   9    
SHEET    1   A 6 SER A 111  THR A 113  0                                        
SHEET    2   A 6 ILE A  77  GLY A  81  1  N  GLY A  81   O  ALA A 112           
SHEET    3   A 6 ARG A  47  ILE A  51 -1  N  LEU A  50   O  VAL A  78           
SHEET    4   A 6 GLN A  34  LYS A  43 -1  N  VAL A  41   O  ILE A  49           
SHEET    5   A 6 LYS A  96  PHE A 101 -1  O  ILE A  97   N  GLY A  38           
SHEET    6   A 6 LYS A 116  LEU A 120 -1  O  LEU A 120   N  LYS A  96           
LINK         C   LYS A  32                 N   MSE A  33     1555   1555  1.35  
LINK         C   MSE A  33                 N   GLN A  34     1555   1555  1.33  
LINK         C   LEU A  69                 N   MSE A  70     1555   1555  1.38  
LINK         C   MSE A  70                 N   ASN A  71     1555   1555  1.34  
CISPEP   1 ASN A  108    PRO A  109          0         0.33                     
SITE     1 AC1  4 TRP A 100  LYS A 116  GLU A 118  HOH A 387                    
CRYST1   27.556   37.988   81.245  90.00  90.00  90.00 P 21 21 21    4          
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      0.036290  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.026324  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012308        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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