GenomeNet

Database: PDB
Entry: 3SOE
LinkDB: 3SOE
Original site: 3SOE 
HEADER    SIGNALING PROTEIN                       30-JUN-11   3SOE              
TITLE     CRYSTAL STRUCTURE OF THE 3RD PDZ DOMAIN OF THE HUMAN MEMBRANE-        
TITLE    2 ASSOCIATED GUANYLATE KINASE, WW AND PDZ DOMAIN-CONTAINING PROTEIN 3  
TITLE    3 (MAGI3)                                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MEMBRANE-ASSOCIATED GUANYLATE KINASE, WW AND PDZ DOMAIN-   
COMPND   3 CONTAINING PROTEIN 3;                                                
COMPND   4 CHAIN: A;                                                            
COMPND   5 FRAGMENT: UNP RESIDUES 601-691;                                      
COMPND   6 SYNONYM: MEMBRANE-ASSOCIATED GUANYLATE KINASE INVERTED 3, MAGI-3;    
COMPND   7 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: KIAA1634, MAGI3;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ER2566;                                    
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PETM-11                                   
KEYWDS    STRUCTURAL GENOMICS CONSORTIUM, SGC, PDZ DOMAIN, SIGNALING PROTEIN    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.IVARSSON,P.FILIPPAKOPOULOS,S.PICAUD,M.VOLLMAR,F.VON DELFT,          
AUTHOR   2 C.H.ARROWSMITH,J.WEIGELT,A.EDWARDS,C.BOUNTRA,S.KNAPP,P.ZIMMERMANN,   
AUTHOR   3 STRUCTURAL GENOMICS CONSORTIUM (SGC)                                 
REVDAT   1   27-JUL-11 3SOE    0                                                
JRNL        AUTH   Y.IVARSSON,P.FILIPPAKOPOULOS,S.PICAUD,M.VOLLMAR,F.VON DELFT, 
JRNL        AUTH 2 C.H.ARROWSMITH,J.WEIGELT,A.EDWARDS,C.BOUNTRA,S.KNAPP,        
JRNL        AUTH 3 P.ZIMMERMANN                                                 
JRNL        TITL   CRYSTAL STRUCTURE OF THE 3RD PDZ DOMAIN OF THE HUMAN         
JRNL        TITL 2 MEMBRANE-ASSOCIATED GUANYLATE KINASE, WW AND PDZ             
JRNL        TITL 3 DOMAIN-CONTAINING PROTEIN 3 (MAGI3)                          
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0110                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.52                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 18095                          
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) : 0.189                           
REMARK   3   R VALUE            (WORKING SET) : 0.188                           
REMARK   3   FREE R VALUE                     : 0.216                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 924                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.60                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.64                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1157                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 91.26                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.5880                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 65                           
REMARK   3   BIN FREE R VALUE                    : 0.6980                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 765                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 4                                       
REMARK   3   SOLVENT ATOMS            : 157                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.90                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.48                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.00000                                              
REMARK   3    B22 (A**2) : 1.14000                                              
REMARK   3    B33 (A**2) : -1.14000                                             
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): NULL          
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.084         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.046         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.503         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.961                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.946                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  NULL ; 0.015 ;  NULL       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ; 0.001 ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  NULL ; 1.403 ;  NULL       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ; 0.887 ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):  NULL ; 5.469 ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;37.489 ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;12.033 ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;20.595 ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):  NULL ; 0.092 ;  NULL       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  NULL ; 0.006 ;  NULL       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ; 0.001 ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ; 1.576 ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ; 0.449 ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ; 2.740 ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ; 4.211 ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ; 6.467 ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 3                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   589        A   608                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.4119   5.9468  15.1616              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0655 T22:   0.1012                                     
REMARK   3      T33:   0.0317 T12:   0.0201                                     
REMARK   3      T13:   0.0139 T23:  -0.0176                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0522 L22:   0.5589                                     
REMARK   3      L33:   2.4034 L12:  -0.0289                                     
REMARK   3      L13:   0.2878 L23:   0.4793                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0271 S12:   0.0060 S13:   0.0244                       
REMARK   3      S21:  -0.0723 S22:  -0.0546 S23:  -0.0931                       
REMARK   3      S31:   0.0324 S32:   0.0311 S33:   0.0275                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   609        A   676                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.9090   4.7323  28.5638              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0455 T22:   0.0730                                     
REMARK   3      T33:   0.0284 T12:  -0.0016                                     
REMARK   3      T13:  -0.0108 T23:  -0.0146                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9016 L22:   0.9678                                     
REMARK   3      L33:   0.4252 L12:   0.0909                                     
REMARK   3      L13:   0.0214 L23:   0.1418                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0279 S12:   0.0319 S13:  -0.0242                       
REMARK   3      S21:   0.0146 S22:  -0.0595 S23:   0.0250                       
REMARK   3      S31:   0.0514 S32:  -0.0082 S33:   0.0316                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   677        A   701                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3119   3.7205  20.1473              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1015 T22:   0.0675                                     
REMARK   3      T33:   0.0589 T12:  -0.0060                                     
REMARK   3      T13:  -0.0143 T23:  -0.0557                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3867 L22:   0.2688                                     
REMARK   3      L33:   3.0986 L12:  -0.4923                                     
REMARK   3      L13:  -1.1299 L23:   0.8391                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0837 S12:   0.1188 S13:  -0.1855                       
REMARK   3      S21:   0.0325 S22:  -0.0646 S23:   0.0810                       
REMARK   3      S31:   0.1555 S32:  -0.0931 S33:   0.1484                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS U VALUES: WITH TLS ADDED                                  
REMARK   4                                                                      
REMARK   4 3SOE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUL-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB066451.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JUN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU FR-E SUPERBRIGHT            
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.52                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18132                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 22.520                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.9                               
REMARK 200  DATA REDUNDANCY                : 4.700                              
REMARK 200  R MERGE                    (I) : 0.04600                            
REMARK 200  R SYM                      (I) : 0.04600                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.80                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.51500                            
REMARK 200  R SYM FOR SHELL            (I) : 0.51500                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: ENSEMBLE OF 3BPU, 2R4H, 2Q9V                         
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.85                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.79                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M BIS-TRIS PH 6.0  0.25M LI2SO4       
REMARK 280  35% PEG3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K        
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       17.31500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       32.67500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.64000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       32.67500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       17.31500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       29.64000            
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 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   684                                                      
REMARK 465     PRO A   685                                                      
REMARK 465     THR A   686                                                      
REMARK 465     LYS A   687                                                      
REMARK 465     THR A   688                                                      
REMARK 465     ALA A   689                                                      
REMARK 465     LYS A   690                                                      
REMARK 465     MET A   691                                                      
REMARK 465     GLY A   692                                                      
REMARK 465     SER A   693                                                      
REMARK 465     GLY A   694                                                      
REMARK 465     SER A   695                                                      
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     LYS A 665    CE   NZ                                             
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   105     O    HOH A   189              2.08            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    CYS A 635       52.79   -143.53                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 1                   
DBREF  3SOE A  601   691  UNP    Q5TCQ9   MAGI3_HUMAN    601    691             
SEQADV 3SOE GLY A  589  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE ALA A  590  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE MET A  591  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE ALA A  592  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE THR A  593  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE LEU A  594  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE TYR A  595  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE LYS A  596  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE LYS A  597  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE ALA A  598  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE GLY A  599  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE LEU A  600  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE GLY A  692  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE SER A  693  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE GLY A  694  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE SER A  695  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE GLY A  696  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE GLN A  697  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE ILE A  698  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE THR A  699  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE LYS A  700  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQADV 3SOE VAL A  701  UNP  Q5TCQ9              EXPRESSION TAG                 
SEQRES   1 A  113  GLY ALA MET ALA THR LEU TYR LYS LYS ALA GLY LEU LEU          
SEQRES   2 A  113  VAL THR ILE PRO LEU ILE LYS GLY PRO LYS GLY PHE GLY          
SEQRES   3 A  113  PHE ALA ILE ALA ASP SER PRO THR GLY GLN LYS VAL LYS          
SEQRES   4 A  113  MET ILE LEU ASP SER GLN TRP CYS GLN GLY LEU GLN LYS          
SEQRES   5 A  113  GLY ASP ILE ILE LYS GLU ILE TYR HIS GLN ASN VAL GLN          
SEQRES   6 A  113  ASN LEU THR HIS LEU GLN VAL VAL GLU VAL LEU LYS GLN          
SEQRES   7 A  113  PHE PRO VAL GLY ALA ASP VAL PRO LEU LEU ILE LEU ARG          
SEQRES   8 A  113  GLY GLY PRO PRO SER PRO THR LYS THR ALA LYS MET GLY          
SEQRES   9 A  113  SER GLY SER GLY GLN ILE THR LYS VAL                          
HET    EDO  A   1       4                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  EDO    C2 H6 O2                                                     
FORMUL   3  HOH   *157(H2 O)                                                    
HELIX    1   1 GLY A  589  GLY A  599  1                                  11    
HELIX    2   2 ASP A  631  CYS A  635  5                                   5    
HELIX    3   3 THR A  656  PHE A  667  1                                  12    
SHEET    1   A 4 LEU A 600  ILE A 607  0                                        
SHEET    2   A 4 ASP A 672  ARG A 679 -1  O  LEU A 675   N  ILE A 604           
SHEET    3   A 4 ILE A 643  ILE A 647 -1  N  LYS A 645   O  LEU A 676           
SHEET    4   A 4 GLN A 650  ASN A 651 -1  O  GLN A 650   N  ILE A 647           
SHEET    1   B 3 GLY A 623  ILE A 629  0                                        
SHEET    2   B 3 PHE A 615  SER A 620 -1  N  ALA A 618   O  LYS A 625           
SHEET    3   B 3 ILE A 698  VAL A 701 -1  O  VAL A 701   N  PHE A 615           
SITE     1 AC1  6 HOH A 150  HOH A 156  HOH A 157  GLY A 599                    
SITE     2 AC1  6 GLN A 666  PRO A 668                                          
CRYST1   34.630   59.280   65.350  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      0.028877  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.016869  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015302        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system