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Database: PDB
Entry: 1IAP
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Original site: 1IAP 
HEADER    SIGNALING PROTEIN                       22-MAR-01   1IAP              
TITLE     CRYSTAL STRUCTURE OF P115RHOGEF RGRGS DOMAIN                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GUANINE NUCLEOTIDE EXCHANGE FACTOR P115RHOGEF;             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL RGS DOMAIN;                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PTRCC                                     
KEYWDS    P115, RHOGEF, RGS, RGRGS, SIGNALING PROTEIN                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.R.SPRANG,Z.CHEN                                                     
REVDAT   3   07-FEB-24 1IAP    1       REMARK                                   
REVDAT   2   24-FEB-09 1IAP    1       VERSN                                    
REVDAT   1   05-SEP-01 1IAP    0                                                
JRNL        AUTH   Z.CHEN,C.D.WELLS,P.C.STERNWEIS,S.R.SPRANG                    
JRNL        TITL   STRUCTURE OF THE RGRGS DOMAIN OF P115RHOGEF.                 
JRNL        REF    NAT.STRUCT.BIOL.              V.   8   805 2001              
JRNL        REFN                   ISSN 1072-8368                               
JRNL        PMID   11524686                                                     
JRNL        DOI    10.1038/NSB0901-805                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 0.9                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 15.55                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1423020.440                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 90.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 13175                          
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 SET) : 0.219                           
REMARK   3   FREE R VALUE                     : 0.275                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.300                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1352                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.02                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 81.10                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 1754                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3040                       
REMARK   3   BIN FREE R VALUE                    : 0.3390                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.40                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 181                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.025                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1533                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 91                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 18.60                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 11.72000                                             
REMARK   3    B22 (A**2) : -3.48000                                             
REMARK   3    B33 (A**2) : -8.24000                                             
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) : 0.24                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.36                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.31                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.27                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.000                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 20.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.980                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 48.57                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1IAP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-APR-01.                  
REMARK 100 THE DEPOSITION ID IS D_1000013103.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JAN-01                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 9.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9760                             
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 : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13303                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 16.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.0                               
REMARK 200  DATA REDUNDANCY                : 3.800                              
REMARK 200  R MERGE                    (I) : 0.12000                            
REMARK 200  R SYM                      (I) : 0.12000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.1000                            
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) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 79.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.48500                            
REMARK 200  R SYM FOR SHELL            (I) : 0.48500                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.800                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: SE-MET STRUCTURE OF THE SAME PROTEIN SOLVED BY MAD   
REMARK 200  PHASING FROM A FOUR-WAVELENGTH MAD DATASET COLLECTED AT CHESS F2    
REMARK 200  BEAMLINE (UNPUBLISHED DATA)                                         
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 28.30                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.73                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350, AMMONIUM FORMATE, CHES, PH     
REMARK 280  9.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293.0K              
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       18.42950            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       64.08550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       18.71600            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       64.08550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.42950            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       18.71600            
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 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 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 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     GLN A    42                                                      
REMARK 465     ASN A    43                                                      
REMARK 465     LYS A   234                                                      
REMARK 465     SER A   235                                                      
REMARK 465     GLY A   236                                                      
REMARK 465     ASP A   237                                                      
REMARK 465     LYS A   238                                                      
REMARK 465     LYS A   239                                                      
REMARK 465     SER A   240                                                      
REMARK 465     GLY A   241                                                      
REMARK 465     ARG A   242                                                      
REMARK 465     ASN A   243                                                      
REMARK 465     PHE A   244                                                      
REMARK 465     PHE A   245                                                      
REMARK 465     ARG A   246                                                      
REMARK 465     LYS A   247                                                      
REMARK 465     LYS A   248                                                      
REMARK 465     VAL A   249                                                      
REMARK 465     MET A   250                                                      
REMARK 465     GLY A   251                                                      
REMARK 465     ASN A   252                                                      
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AGR   RELATED DB: PDB                                   
REMARK 900 1AGR CONTAINS RGS4 STRUCTURE                                         
REMARK 900 RELATED ID: 1FQJ   RELATED DB: PDB                                   
REMARK 900 1FQJ CONTAINS RGS9 STRUCTURE                                         
REMARK 900 RELATED ID: 1CMZ   RELATED DB: PDB                                   
REMARK 900 1CMZ CONTAINS GAIP STRUCTURE                                         
REMARK 900 RELATED ID: 1DK8   RELATED DB: PDB                                   
REMARK 900 1DK8 CONTAINS AXIN STRUCTURE                                         
DBREF  1IAP A   42   252  UNP    Q92888   ARHG1_HUMAN     42    252             
SEQRES   1 A  211  GLN ASN SER GLN PHE GLN SER LEU GLU GLN VAL LYS ARG          
SEQRES   2 A  211  ARG PRO ALA HIS LEU MET ALA LEU LEU GLN HIS VAL ALA          
SEQRES   3 A  211  LEU GLN PHE GLU PRO GLY PRO LEU LEU CYS CYS LEU HIS          
SEQRES   4 A  211  ALA ASP MET LEU GLY SER LEU GLY PRO LYS GLU ALA LYS          
SEQRES   5 A  211  LYS ALA PHE LEU ASP PHE TYR HIS SER PHE LEU GLU LYS          
SEQRES   6 A  211  THR ALA VAL LEU ARG VAL PRO VAL PRO PRO ASN VAL ALA          
SEQRES   7 A  211  PHE GLU LEU ASP ARG THR ARG ALA ASP LEU ILE SER GLU          
SEQRES   8 A  211  ASP VAL GLN ARG ARG PHE VAL GLN GLU VAL VAL GLN SER          
SEQRES   9 A  211  GLN GLN VAL ALA VAL GLY ARG GLN LEU GLU ASP PHE ARG          
SEQRES  10 A  211  SER LYS ARG LEU MET GLY MET THR PRO TRP GLU GLN GLU          
SEQRES  11 A  211  LEU ALA GLN LEU GLU ALA TRP VAL GLY ARG ASP ARG ALA          
SEQRES  12 A  211  SER TYR GLU ALA ARG GLU ARG HIS VAL ALA GLU ARG LEU          
SEQRES  13 A  211  LEU MET HIS LEU GLU GLU MET GLN HIS THR ILE SER THR          
SEQRES  14 A  211  ASP GLU GLU LYS SER ALA ALA VAL VAL ASN ALA ILE GLY          
SEQRES  15 A  211  LEU TYR MET ARG HIS LEU GLY VAL ARG THR LYS SER GLY          
SEQRES  16 A  211  ASP LYS LYS SER GLY ARG ASN PHE PHE ARG LYS LYS VAL          
SEQRES  17 A  211  MET GLY ASN                                                  
FORMUL   2  HOH   *91(H2 O)                                                     
HELIX    1   1 SER A   48  LYS A   53  1                                   6    
HELIX    2   2 ARG A   55  PHE A   70  1                                  16    
HELIX    3   3 PRO A   72  GLY A   85  1                                  14    
HELIX    4   4 GLY A   88  LEU A  104  1                                  17    
HELIX    5   5 PRO A  115  ASP A  123  1                                   9    
HELIX    6   6 SER A  131  SER A  145  1                                  15    
HELIX    7   7 GLN A  146  MET A  163  1                                  18    
HELIX    8   8 TRP A  168  ALA A  177  1                                  10    
HELIX    9   9 ASP A  182  MET A  204  1                                  23    
HELIX   10  10 GLN A  205  ILE A  208  5                                   4    
HELIX   11  11 ASP A  211  LEU A  229  1                                  19    
CRYST1   36.859   37.432  128.171  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      0.027130  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.026715  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007802        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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