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Database: PDB
Entry: 4OH8
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Original site: 4OH8 
HEADER    TRANSFERASE/APOPTOSIS                   17-JAN-14   4OH8              
TITLE     CRYSTAL STRUCTURE OF THE HUMAN MST1-RASSF5 SARAH HETERODIMER          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE 4;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: MST1 SARAH DOMAIN;                                         
COMPND   5 SYNONYM: MAMMALIAN STE20-LIKE PROTEIN KINASE 1, MST-1, STE20-LIKE    
COMPND   6 KINASE MST1, SERINE/THREONINE-PROTEIN KINASE KRS-2, SERINE/THREONINE-
COMPND   7 PROTEIN KINASE 4 37KDA SUBUNIT, MST1/N, SERINE/THREONINE-PROTEIN     
COMPND   8 KINASE 4 18KDA SUBUNIT, MST1/C;                                      
COMPND   9 EC: 2.7.11.1;                                                        
COMPND  10 ENGINEERED: YES;                                                     
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: RAS ASSOCIATION DOMAIN-CONTAINING PROTEIN 5;               
COMPND  13 CHAIN: B;                                                            
COMPND  14 FRAGMENT: RASSF5 SARAH DOMAIN;                                       
COMPND  15 SYNONYM: NEW RAS EFFECTOR 1, REGULATOR FOR CELL ADHESION AND         
COMPND  16 POLARIZATION ENRICHED IN LYMPHOID TISSUES, RAPL;                     
COMPND  17 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: STK4, KRS2, MST1;                                              
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PGEX4T-1;                                 
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: RASSF5, NORE1, RAPL;                                           
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PGEX4T-1                                  
KEYWDS    COILED-COIL, SARAH DOMAIN, HOMODIMERIZATION, HETERODOMERIZATION,      
KEYWDS   2 TRANSFERASE-APOPTOSIS COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.HWANG,H.-K.CHEONG,A.UL MUSHTAQ,H.-Y.KIM,K.J.YEO,E.KIM,W.C.LEE,      
AUTHOR   2 K.Y.HWANG,C.CHEONG,Y.H.JEON                                          
REVDAT   1   23-JUL-14 4OH8    0                                                
JRNL        AUTH   E.HWANG,H.K.CHEONG,A.U.MUSHTAQ,H.Y.KIM,K.J.YEO,E.KIM,        
JRNL        AUTH 2 W.C.LEE,K.Y.HWANG,C.CHEONG,Y.H.JEON                          
JRNL        TITL   STRUCTURAL BASIS OF THE HETERODIMERIZATION OF THE MST AND    
JRNL        TITL 2 RASSF SARAH DOMAINS IN THE HIPPO SIGNALLING PATHWAY.         
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  70  1944 2014              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   25004971                                                     
JRNL        DOI    10.1107/S139900471400947X                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.28 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8_1069)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.28                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.09                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.380                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 5278                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.220                           
REMARK   3   R VALUE            (WORKING SET) : 0.217                           
REMARK   3   FREE R VALUE                     : 0.278                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.590                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 242                             
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 25.0946 -  2.8726    0.99     2597   126  0.2177 0.2648        
REMARK   3     2  2.8726 -  2.2805    0.97     2439   116  0.2139 0.3189        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
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)     : 0.300            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.380           
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      :  0.008            774                                  
REMARK   3   ANGLE     :  1.122           1037                                  
REMARK   3   CHIRALITY :  0.079            111                                  
REMARK   3   PLANARITY :  0.004            136                                  
REMARK   3   DIHEDRAL  : 16.270            316                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 4OH8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB084489.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-JUN-10                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-1A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98000                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22807                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.200                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.07900                            
REMARK 200  R SYM                      (I) : 0.07900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 31.7330                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.28                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 85.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.20600                            
REMARK 200  R SYM FOR SHELL            (I) : 0.20600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 6.031                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD                          
REMARK 200 SOFTWARE USED: SOLVE                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.11                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 35% (V/V) 2-METHYL-2,4-PENTANEDIOL       
REMARK 280  (MPD) ACETATE, PH 4.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE   
REMARK 280  293K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.39500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       46.39500            
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        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       13.97000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       42.92000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       13.97000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       42.92000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       46.39500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       13.97000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       42.92000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       46.39500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       13.97000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       42.92000            
REMARK 290   SMTRY3   8  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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2320 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 6850 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     ASP A     3                                                      
REMARK 465     TYR A     4                                                      
REMARK 465     GLU A     5                                                      
REMARK 465     PHE A     6                                                      
REMARK 465     LEU A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     GLY B    -1                                                      
REMARK 465     SER B     0                                                      
REMARK 465     GLU B     1                                                      
REMARK 465     SER B    48                                                      
REMARK 465     GLN B    49                                                      
REMARK 465     GLY B    50                                                      
REMARK 465     LYS B    51                                                      
REMARK 465     PRO B    52                                                      
REMARK 465     GLY B    53                                                      
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4OH9   RELATED DB: PDB                                   
DBREF  4OH8 A    3    51  UNP    Q13043   STK4_HUMAN     432    480             
DBREF  4OH8 B    1    53  UNP    Q8WWW0   RASF5_HUMAN    366    418             
SEQADV 4OH8 GLY A    1  UNP  Q13043              EXPRESSION TAG                 
SEQADV 4OH8 SER A    2  UNP  Q13043              EXPRESSION TAG                 
SEQADV 4OH8 GLY B   -1  UNP  Q8WWW0              EXPRESSION TAG                 
SEQADV 4OH8 SER B    0  UNP  Q8WWW0              EXPRESSION TAG                 
SEQRES   1 A   51  GLY SER ASP TYR GLU PHE LEU LYS SER TRP THR VAL GLU          
SEQRES   2 A   51  ASP LEU GLN LYS ARG LEU LEU ALA LEU ASP PRO MET MET          
SEQRES   3 A   51  GLU GLN GLU ILE GLU GLU ILE ARG GLN LYS TYR GLN SER          
SEQRES   4 A   51  LYS ARG GLN PRO ILE LEU ASP ALA ILE GLU ALA LYS              
SEQRES   1 B   55  GLY SER GLU VAL GLU TRP ASP ALA PHE SER ILE PRO GLU          
SEQRES   2 B   55  LEU GLN ASN PHE LEU THR ILE LEU GLU LYS GLU GLU GLN          
SEQRES   3 B   55  ASP LYS ILE GLN GLN VAL GLN LYS LYS TYR ASP LYS PHE          
SEQRES   4 B   55  ARG GLN LYS LEU GLU GLU ALA LEU ARG GLU SER GLN GLY          
SEQRES   5 B   55  LYS PRO GLY                                                  
FORMUL   3  HOH   *22(H2 O)                                                     
HELIX    1   1 SER A    9  LYS A   51  1                                  43    
HELIX    2   2 GLU B    3  PHE B    7  5                                   5    
HELIX    3   3 SER B    8  GLU B   47  1                                  40    
CRYST1   27.940   85.840   92.790  90.00  90.00  90.00 C 2 2 21      8          
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      0.035791  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011650  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010777        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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