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Database: PDB
Entry: 3D6T
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HEADER    TRANSFERASE                             20-MAY-08   3D6T              
TITLE     STRUCTURE OF THE ROC DOMAIN FROM THE PARKINSON'S DISEASE-ASSOCIATED   
TITLE    2 LEUCINE-RICH REPEAT KINASE 2 REVEALS A DIMERIC GTPASE                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LEUCINE-RICH REPEAT SERINE/THREONINE-PROTEIN KINASE 2;     
COMPND   3 CHAIN: B;                                                            
COMPND   4 FRAGMENT: MIRO DOMAIN;                                               
COMPND   5 SYNONYM: DARDARIN;                                                   
COMPND   6 EC: 2.7.11.1;                                                        
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 STRAIN: BL21GOLDDE3;                                                 
SOURCE   5 GENE: LRRK2, PARK8;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PSKB3                                     
KEYWDS    PARKINSON'S DISEASE, LRRK2, ROC, GTPASE, ROCO, KINASE, ATP-BINDING,   
KEYWDS   2 DISEASE MUTATION, GTP-BINDING, GTPASE ACTIVATION, LEUCINE-RICH       
KEYWDS   3 REPEAT, MEMBRANE, NUCLEOTIDE-BINDING, PARKINSON DISEASE,             
KEYWDS   4 SERINE/THREONINE-PROTEIN KINASE, TRANSFERASE                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.DENG                                                                
REVDAT   3   13-JUL-11 3D6T    1       VERSN                                    
REVDAT   2   24-FEB-09 3D6T    1       VERSN                                    
REVDAT   1   10-JUN-08 3D6T    0                                                
JRNL        AUTH   J.DENG,P.A.LEWIS,E.GREGGIO,E.SLUCH,A.BEILINA,M.R.COOKSON     
JRNL        TITL   STRUCTURE OF THE ROC DOMAIN FROM THE PARKINSON'S             
JRNL        TITL 2 DISEASE-ASSOCIATED LEUCINE-RICH REPEAT KINASE 2 REVEALS A    
JRNL        TITL 3 DIMERIC GTPASE                                               
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 105  1499 2008              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   18230735                                                     
JRNL        DOI    10.1073/PNAS.0709098105                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.43 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
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) : 2.43                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 21.09                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 5109                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.216                           
REMARK   3   R VALUE            (WORKING SET) : 0.211                           
REMARK   3   FREE R VALUE                     : 0.307                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.500                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 230                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.43                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.50                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 238                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 65.21                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3040                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 15                           
REMARK   3   BIN FREE R VALUE                    : 0.5410                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 994                                     
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 29                                      
REMARK   3   SOLVENT ATOMS            : 6                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   B VALUE TYPE : LIKELY RESIDUAL                                     
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.24                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.08000                                             
REMARK   3    B22 (A**2) : -0.48000                                             
REMARK   3    B33 (A**2) : 0.59000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.04000                                              
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): NULL          
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.288         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 25.808        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.942                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.861                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1023 ; 0.023 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1383 ; 2.342 ; 1.995       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   116 ; 8.302 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    38 ;34.602 ;22.895       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   168 ;20.902 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     5 ;14.390 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   161 ; 0.113 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):   717 ; 0.007 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   378 ; 0.290 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   667 ; 0.339 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    31 ; 0.187 ; 0.200       
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):    46 ; 0.228 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    10 ; 0.256 ; 0.200       
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):   633 ; 0.887 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   977 ; 1.419 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   467 ; 2.300 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   406 ; 3.375 ; 4.500       
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  : 13                                         
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 :   B  1335        B  1339                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.8868  -8.7054  29.0090              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1118 T22:   0.0893                                     
REMARK   3      T33:   0.1758 T12:  -0.0770                                     
REMARK   3      T13:   0.0104 T23:  -0.1423                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  38.3732 L22:  20.8940                                     
REMARK   3      L33:   5.8073 L12: -16.6866                                     
REMARK   3      L13:  -7.1720 L23:  -4.6862                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2686 S12:  -1.1778 S13:   0.1584                       
REMARK   3      S21:   0.5322 S22:   0.0198 S23:   0.5494                       
REMARK   3      S31:  -1.0741 S32:   0.0109 S33:  -0.2883                       
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 :   B  1340        B  1351                          
REMARK   3    ORIGIN FOR THE GROUP (A):  41.1984 -16.0176  23.8143              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1221 T22:   0.1616                                     
REMARK   3      T33:   0.1328 T12:   0.0528                                     
REMARK   3      T13:   0.0214 T23:  -0.0577                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6445 L22:  11.5705                                     
REMARK   3      L33:   0.3873 L12:  -3.7280                                     
REMARK   3      L13:   1.4435 L23:   0.3536                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0241 S12:   0.0897 S13:  -0.0192                       
REMARK   3      S21:   0.1579 S22:  -0.1615 S23:  -0.2721                       
REMARK   3      S31:  -0.3169 S32:  -0.0116 S33:   0.1374                       
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 :   B  1353        B  1390                          
REMARK   3    ORIGIN FOR THE GROUP (A):  30.1860 -16.4987  30.5170              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1057 T22:   0.1335                                     
REMARK   3      T33:   0.1782 T12:   0.0213                                     
REMARK   3      T13:   0.1652 T23:   0.0396                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7869 L22:   5.6450                                     
REMARK   3      L33:   7.5350 L12:  -0.7385                                     
REMARK   3      L13:   5.2293 L23:   0.2940                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2819 S12:  -0.2808 S13:  -0.3533                       
REMARK   3      S21:   0.7605 S22:   0.1847 S23:   0.7599                       
REMARK   3      S31:   0.0723 S32:  -0.7128 S33:   0.0972                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1392        B  1396                          
REMARK   3    ORIGIN FOR THE GROUP (A):  32.6690 -12.4144  22.9618              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0631 T22:   0.1963                                     
REMARK   3      T33:   0.1661 T12:  -0.0681                                     
REMARK   3      T13:   0.0445 T23:  -0.0653                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.2691 L22:   5.4351                                     
REMARK   3      L33:  15.3384 L12:   7.4708                                     
REMARK   3      L13: -12.5504 L23:  -9.1304                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2125 S12:  -0.4444 S13:  -1.2122                       
REMARK   3      S21:   0.1242 S22:  -0.4085 S23:   0.3411                       
REMARK   3      S31:  -0.2207 S32:   0.3468 S33:   0.6210                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1397        B  1401                          
REMARK   3    ORIGIN FOR THE GROUP (A):  37.4677  -7.9255  15.4981              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0486 T22:   0.1514                                     
REMARK   3      T33:   0.1717 T12:   0.0168                                     
REMARK   3      T13:   0.1059 T23:  -0.0121                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.6589 L22:  29.3068                                     
REMARK   3      L33:  52.7257 L12:   4.5987                                     
REMARK   3      L13:  -7.1223 L23:  34.4869                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1925 S12:   1.5941 S13:   0.9887                       
REMARK   3      S21:  -1.4705 S22:   1.2153 S23:  -1.4178                       
REMARK   3      S31:  -1.2512 S32:   1.3216 S33:  -1.4078                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1402        B  1407                          
REMARK   3    ORIGIN FOR THE GROUP (A):  31.3894  -1.2524  14.7079              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0416 T22:   0.0776                                     
REMARK   3      T33:   0.2312 T12:  -0.0113                                     
REMARK   3      T13:   0.0176 T23:   0.0817                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.6023 L22:  18.4098                                     
REMARK   3      L33:   4.3829 L12:  -4.1697                                     
REMARK   3      L13:   3.7903 L23:   2.4548                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0631 S12:   0.2440 S13:   0.6438                       
REMARK   3      S21:   0.5860 S22:   0.0168 S23:   0.1029                       
REMARK   3      S31:   0.3653 S32:  -0.4653 S33:   0.0463                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1408        B  1414                          
REMARK   3    ORIGIN FOR THE GROUP (A):  24.5734  -1.2527  10.8083              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0818 T22:   0.0846                                     
REMARK   3      T33:   0.3090 T12:   0.0074                                     
REMARK   3      T13:   0.0071 T23:   0.0778                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  15.5813 L22:   5.6768                                     
REMARK   3      L33:   7.4130 L12:   9.2808                                     
REMARK   3      L13:   3.6538 L23:   3.1644                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.6225 S12:   0.2553 S13:   0.7466                       
REMARK   3      S21:  -0.3679 S22:  -0.1582 S23:   0.5295                       
REMARK   3      S31:  -0.4182 S32:   0.6056 S33:   0.7807                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1415        B  1422                          
REMARK   3    ORIGIN FOR THE GROUP (A):   7.6025 -11.2514  12.5676              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1135 T22:   0.1239                                     
REMARK   3      T33:   0.1518 T12:  -0.0279                                     
REMARK   3      T13:  -0.0154 T23:   0.0063                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.5949 L22:   4.8580                                     
REMARK   3      L33:   0.7387 L12:   2.4215                                     
REMARK   3      L13:   0.9096 L23:   1.8942                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3534 S12:   0.1070 S13:   0.7371                       
REMARK   3      S21:   0.0335 S22:  -0.2262 S23:   0.9263                       
REMARK   3      S31:   0.1043 S32:  -0.0470 S33:  -0.1272                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1423        B  1433                          
REMARK   3    ORIGIN FOR THE GROUP (A):   2.0613  -6.2718  17.5588              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0884 T22:   0.0420                                     
REMARK   3      T33:   0.3527 T12:   0.0064                                     
REMARK   3      T13:   0.1341 T23:  -0.0693                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7623 L22:  20.0070                                     
REMARK   3      L33:   9.1305 L12:   7.9333                                     
REMARK   3      L13:  -2.8394 L23:  -1.2007                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4019 S12:   0.7914 S13:  -0.4284                       
REMARK   3      S21:  -0.4656 S22:   0.2923 S23:   0.5799                       
REMARK   3      S31:   0.3732 S32:  -0.3494 S33:   0.1096                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1434        B  1453                          
REMARK   3    ORIGIN FOR THE GROUP (A):  11.9260  -3.1616  13.0041              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0768 T22:   0.0926                                     
REMARK   3      T33:   0.1558 T12:   0.0137                                     
REMARK   3      T13:  -0.0002 T23:   0.0592                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6847 L22:   5.1109                                     
REMARK   3      L33:   3.4996 L12:   0.7692                                     
REMARK   3      L13:  -0.0131 L23:   1.1492                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0068 S12:   0.1465 S13:   0.4700                       
REMARK   3      S21:  -0.3266 S22:   0.1610 S23:   0.0995                       
REMARK   3      S31:  -0.3348 S32:  -0.2177 S33:  -0.1678                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1454        B  1474                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.0441 -11.3989   9.2270              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0932 T22:   0.0622                                     
REMARK   3      T33:   0.1655 T12:  -0.0057                                     
REMARK   3      T13:  -0.0008 T23:  -0.0089                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.4947 L22:  12.1332                                     
REMARK   3      L33:   4.9460 L12:   9.7723                                     
REMARK   3      L13:   4.0049 L23:   6.2581                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2981 S12:  -0.2316 S13:   0.6055                       
REMARK   3      S21:  -1.4781 S22:   0.1661 S23:   1.8460                       
REMARK   3      S31:  -0.6227 S32:  -0.4752 S33:   0.1320                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1478        B  1486                          
REMARK   3    ORIGIN FOR THE GROUP (A):   8.4244  -2.7430   5.7705              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:  -0.0002 T22:   0.0721                                     
REMARK   3      T33:   0.2085 T12:  -0.1017                                     
REMARK   3      T13:  -0.1351 T23:   0.1104                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.4349 L22:  13.8121                                     
REMARK   3      L33:   9.2836 L12:  -1.0352                                     
REMARK   3      L13:  -2.6307 L23:  -0.1045                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3587 S12:   0.8004 S13:   0.1447                       
REMARK   3      S21:  -1.5163 S22:   0.2468 S23:   0.3236                       
REMARK   3      S31:  -0.5531 S32:  -0.5203 S33:   0.1119                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B  1487        B  1505                          
REMARK   3    ORIGIN FOR THE GROUP (A):  10.9963 -17.4201   2.8060              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2764 T22:   0.0443                                     
REMARK   3      T33:  -0.0248 T12:   0.0114                                     
REMARK   3      T13:  -0.0350 T23:  -0.0365                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  10.4482 L22:   5.1334                                     
REMARK   3      L33:   3.7085 L12:   3.3272                                     
REMARK   3      L13:  -1.7694 L23:   0.3176                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3721 S12:   0.7620 S13:  -0.4408                       
REMARK   3      S21:  -1.0271 S22:   0.1653 S23:  -0.1497                       
REMARK   3      S31:   0.3710 S32:  -0.2961 S33:   0.2068                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : NULL                                          
REMARK   3   ION PROBE RADIUS   : NULL                                          
REMARK   3   SHRINKAGE RADIUS   : NULL                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3D6T COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-MAY-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB047664.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-JUN-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97926                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : HKL                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 5109                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.430                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 21.090                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.49                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG 4000, 100MM MGCL2, 0.1M TRIS,    
REMARK 280  5MM GTP, PH 8.0, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       34.95950            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       26.58350            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       34.95950            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       26.58350            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 6630 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 13090 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -42.7 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350   BIOMT1   2 -1.000000  0.000000  0.000000       53.38564            
REMARK 350   BIOMT2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       39.40830            
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 B  1352                                                      
REMARK 465     LYS B  1356                                                      
REMARK 465     THR B  1357                                                      
REMARK 465     LYS B  1358                                                      
REMARK 465     LYS B  1359                                                      
REMARK 465     SER B  1360                                                      
REMARK 465     ASP B  1361                                                      
REMARK 465     LEU B  1362                                                      
REMARK 465     GLY B  1363                                                      
REMARK 465     MSE B  1364                                                      
REMARK 465     GLN B  1365                                                      
REMARK 465     SER B  1366                                                      
REMARK 465     ALA B  1367                                                      
REMARK 465     THR B  1368                                                      
REMARK 465     VAL B  1369                                                      
REMARK 465     ILE B  1378                                                      
REMARK 465     GLN B  1379                                                      
REMARK 465     ILE B  1380                                                      
REMARK 465     ARG B  1381                                                      
REMARK 465     ASP B  1382                                                      
REMARK 465     LYS B  1383                                                      
REMARK 465     ARG B  1384                                                      
REMARK 465     LYS B  1385                                                      
REMARK 465     ARG B  1386                                                      
REMARK 465     ASP B  1387                                                      
REMARK 465     ASN B  1391                                                      
REMARK 465     GLU B  1459                                                      
REMARK 465     LYS B  1460                                                      
REMARK 465     GLN B  1461                                                      
REMARK 465     ARG B  1462                                                      
REMARK 465     LYS B  1463                                                      
REMARK 465     ALA B  1464                                                      
REMARK 465     CYS B  1465                                                      
REMARK 465     MSE B  1466                                                      
REMARK 465     SER B  1467                                                      
REMARK 465     THR B  1470                                                      
REMARK 465     LYS B  1471                                                      
REMARK 465     GLU B  1472                                                      
REMARK 465     ASN B  1475                                                      
REMARK 465     LYS B  1476                                                      
REMARK 465     ARG B  1477                                                      
REMARK 465     ASP B  1495                                                      
REMARK 465     ALA B  1496                                                      
REMARK 465     LEU B  1497                                                      
REMARK 465     ALA B  1498                                                      
REMARK 465     LYS B  1499                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     GLN B 1353   CG                                                  
REMARK 480     ASP B 1375   CB   CG   OD1  OD2                                  
REMARK 480     ARG B 1398   CG   CD   NE                                        
REMARK 480     GLU B 1399   CG   CD   OE1  OE2                                  
REMARK 480     GLN B 1411   CB   CG                                             
REMARK 480     ARG B 1412   CD                                                  
REMARK 480     LYS B 1423   CG   CD   CE   NZ                                   
REMARK 480     GLN B 1425   CB   CG   CD   OE1  NE2                             
REMARK 480     GLU B 1427   CG   CD   OE1  OE2                                  
REMARK 480     ASP B 1429   OD1  OD2                                            
REMARK 480     SER B 1444   CB   OG                                             
REMARK 480     ARG B 1483   CB   CG                                             
REMARK 480     GLU B 1493   CB   CG                                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG B 2                    
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDP B 1                   
DBREF  3D6T B 1336  1505  UNP    Q5S007   LRRK2_HUMAN   1336   1505             
SEQADV 3D6T MSE B 1335  UNP  Q5S007              INITIATING METHIONINE          
SEQRES   1 B  171  MSE LYS LEU MSE ILE VAL GLY ASN THR GLY SER GLY LYS          
SEQRES   2 B  171  THR THR LEU LEU GLN GLN LEU MSE LYS THR LYS LYS SER          
SEQRES   3 B  171  ASP LEU GLY MSE GLN SER ALA THR VAL GLY ILE ASP VAL          
SEQRES   4 B  171  LYS ASP TRP PRO ILE GLN ILE ARG ASP LYS ARG LYS ARG          
SEQRES   5 B  171  ASP LEU VAL LEU ASN VAL TRP ASP PHE ALA GLY ARG GLU          
SEQRES   6 B  171  GLU PHE TYR SER THR HIS PRO HIS PHE MSE THR GLN ARG          
SEQRES   7 B  171  ALA LEU TYR LEU ALA VAL TYR ASP LEU SER LYS GLY GLN          
SEQRES   8 B  171  ALA GLU VAL ASP ALA MSE LYS PRO TRP LEU PHE ASN ILE          
SEQRES   9 B  171  LYS ALA ARG ALA SER SER SER PRO VAL ILE LEU VAL GLY          
SEQRES  10 B  171  THR HIS LEU ASP VAL SER ASP GLU LYS GLN ARG LYS ALA          
SEQRES  11 B  171  CYS MSE SER LYS ILE THR LYS GLU LEU LEU ASN LYS ARG          
SEQRES  12 B  171  GLY PHE PRO ALA ILE ARG ASP TYR HIS PHE VAL ASN ALA          
SEQRES  13 B  171  THR GLU GLU SER ASP ALA LEU ALA LYS LEU ARG LYS THR          
SEQRES  14 B  171  ILE ILE                                                      
MODRES 3D6T MSE B 1335  MET  SELENOMETHIONINE                                   
MODRES 3D6T MSE B 1338  MET  SELENOMETHIONINE                                   
MODRES 3D6T MSE B 1355  MET  SELENOMETHIONINE                                   
MODRES 3D6T MSE B 1409  MET  SELENOMETHIONINE                                   
MODRES 3D6T MSE B 1431  MET  SELENOMETHIONINE                                   
HET    MSE  B1335       8                                                       
HET    MSE  B1338       8                                                       
HET    MSE  B1355       8                                                       
HET    MSE  B1409       8                                                       
HET    MSE  B1431       8                                                       
HET     MG  B   2       1                                                       
HET    GDP  B   1      28                                                       
HETNAM     MSE SELENOMETHIONINE                                                 
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     GDP GUANOSINE-5'-DIPHOSPHATE                                         
FORMUL   1  MSE    5(C5 H11 N O2 SE)                                            
FORMUL   2   MG    MG 2+                                                        
FORMUL   3  GDP    C10 H15 N5 O11 P2                                            
FORMUL   4  HOH   *6(H2 O)                                                      
HELIX    1   1 GLY B 1346  LEU B 1351  1                                   6    
HELIX    2   2 GLY B 1397  SER B 1403  1                                   7    
HELIX    3   3 HIS B 1405  ARG B 1412  1                                   8    
HELIX    4   4 MSE B 1431  ALA B 1442  1                                  12    
SHEET    1   A 3 MSE B1338  ILE B1339  0                                        
SHEET    2   A 3 TRP B1393  PHE B1395  1  O  TRP B1393   N  ILE B1339           
SHEET    3   A 3 ILE B1371  VAL B1373 -1  N  ASP B1372   O  ASP B1394           
SHEET    1   B 3 TYR B1415  ASP B1420  0                                        
SHEET    2   B 3 PRO B1446  THR B1452  1  O  VAL B1450   N  TYR B1419           
SHEET    3   B 3 ALA B1481  PHE B1487  1  O  HIS B1486   N  LEU B1449           
LINK         C   MSE B1335                 N   LYS B1336     1555   1555  1.32  
LINK         C   LEU B1337                 N   MSE B1338     1555   1555  1.33  
LINK         C   MSE B1338                 N   ILE B1339     1555   1555  1.30  
LINK         C   LEU B1354                 N   MSE B1355     1555   1555  1.31  
LINK         C   PHE B1408                 N   MSE B1409     1555   1555  1.34  
LINK         C   MSE B1409                 N   THR B1410     1555   1555  1.34  
LINK         C   ALA B1430                 N   MSE B1431     1555   1555  1.33  
LINK         C   MSE B1431                 N   LYS B1432     1555   1555  1.33  
LINK        MG    MG B   2                 O2B GDP B   1     1555   1555  2.17  
SITE     1 AC1  1 THR B1348                                                     
SITE     1 AC2 14 GLY B1344  SER B1345  GLY B1346  LYS B1347                    
SITE     2 AC2 14 THR B1348  THR B1349  TYR B1402  PRO B1433                    
SITE     3 AC2 14 PHE B1436  ASN B1437  HIS B1453  ASP B1455                    
SITE     4 AC2 14 ASN B1489  ALA B1490                                          
CRYST1   69.919   53.167   42.736  90.00 112.76  90.00 C 1 2 1       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      0.014302  0.000000  0.006000        0.00000                         
SCALE2      0.000000  0.018809  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.025375        0.00000                         
HETATM    1  N   MSE B1335      25.523  -6.804  33.344  1.00 35.12           N  
HETATM    2  CA  MSE B1335      26.702  -6.128  32.699  1.00 35.99           C  
HETATM    3  C   MSE B1335      27.568  -7.104  31.915  1.00 34.03           C  
HETATM    4  O   MSE B1335      27.473  -8.308  32.103  1.00 34.94           O  
HETATM    5  CB  MSE B1335      27.583  -5.424  33.735  1.00 36.20           C  
HETATM    6  CG  MSE B1335      28.013  -6.299  34.928  1.00 38.25           C  
HETATM    7 SE   MSE B1335      29.882  -6.039  35.507  1.00 41.28          SE  
HETATM    8  CE  MSE B1335      30.817  -6.951  34.069  1.00 38.68           C  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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