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Database: PDB
Entry: 4CN0
LinkDB: 4CN0
Original site: 4CN0 
HEADER    CELL CYCLE                              20-JAN-14   4CN0              
TITLE     AN INTERTWINED HOMODIMER OF THE PDZ HOMOLOGY DOMAIN OF AHNAK2         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN AHNAK2;                                            
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: PDZ DOMAIN, RESIDUES 108-203;                              
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_VARIANT: ROSETTA;                                  
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PETM11                                    
KEYWDS    CELL CYCLE, DOMAIN SWAPPING, INTERTWINING, PDZ DOMAIN                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.HAN,P.KURSULA                                                       
REVDAT   6   07-MAR-18 4CN0    1       SOURCE REMARK                            
REVDAT   5   17-DEC-14 4CN0    1       REMARK                                   
REVDAT   4   27-AUG-14 4CN0    1       JRNL                                     
REVDAT   3   23-APR-14 4CN0    1       ATOM                                     
REVDAT   2   09-APR-14 4CN0    1       JRNL                                     
REVDAT   1   02-APR-14 4CN0    0                                                
JRNL        AUTH   H.HAN,P.KURSULA                                              
JRNL        TITL   PERIAXIN AND AHNAK NUCLEOPROTEIN 2 FORM INTERTWINED          
JRNL        TITL 2 HOMODIMERS THROUGH DOMAIN SWAPPING                           
JRNL        REF    J.BIOL.CHEM.                  V. 289 14121 2014              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   24675079                                                     
JRNL        DOI    10.1074/JBC.M114.554816                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 48.00                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 25739                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.181                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1288                            
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 48.0167 -  3.6396    1.00     2847   150  0.1688 0.1830        
REMARK   3     2  3.6396 -  2.8890    1.00     2754   145  0.1814 0.2034        
REMARK   3     3  2.8890 -  2.5238    1.00     2729   143  0.1862 0.2368        
REMARK   3     4  2.5238 -  2.2931    1.00     2710   143  0.1837 0.2015        
REMARK   3     5  2.2931 -  2.1287    1.00     2708   142  0.1808 0.2383        
REMARK   3     6  2.1287 -  2.0032    1.00     2676   142  0.1852 0.2247        
REMARK   3     7  2.0032 -  1.9029    1.00     2671   140  0.2112 0.2627        
REMARK   3     8  1.9029 -  1.8200    1.00     2696   143  0.2338 0.2541        
REMARK   3     9  1.8200 -  1.7500    1.00     2660   140  0.2601 0.2820        
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.870           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 36.79                          
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      :  0.007           1505                                  
REMARK   3   ANGLE     :  1.105           2020                                  
REMARK   3   CHIRALITY :  0.037            223                                  
REMARK   3   PLANARITY :  0.009            258                                  
REMARK   3   DIHEDRAL  : 16.718            584                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN A AND (RESID 109 THROUGH 123 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  36.0501   8.1187  -6.7701              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6301 T22:   0.3388                                     
REMARK   3      T33:   0.4093 T12:  -0.0008                                     
REMARK   3      T13:  -0.0429 T23:   0.0136                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5954 L22:   0.4809                                     
REMARK   3      L33:   0.6205 L12:  -0.3206                                     
REMARK   3      L13:  -0.5063 L23:   0.1423                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1735 S12:   0.1610 S13:  -0.0800                       
REMARK   3      S21:  -0.1798 S22:   0.2142 S23:   0.2188                       
REMARK   3      S31:   0.6138 S32:   0.1496 S33:   0.0003                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN A AND (RESID 124 THROUGH 138 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  28.2863  17.9932 -13.5364              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3851 T22:   0.4125                                     
REMARK   3      T33:   0.3886 T12:  -0.0829                                     
REMARK   3      T13:  -0.0417 T23:   0.0021                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3621 L22:   0.7005                                     
REMARK   3      L33:   0.9523 L12:  -0.4533                                     
REMARK   3      L13:  -0.3907 L23:   0.0527                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5045 S12:   0.2746 S13:   0.0233                       
REMARK   3      S21:   0.1757 S22:  -0.2588 S23:   0.1643                       
REMARK   3      S31:   0.7119 S32:  -0.4493 S33:   0.0002                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN A AND (RESID 139 THROUGH 154 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  41.5513  18.7305 -10.9270              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3470 T22:   0.3850                                     
REMARK   3      T33:   0.4462 T12:   0.0046                                     
REMARK   3      T13:   0.0053 T23:   0.0338                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4381 L22:   1.0616                                     
REMARK   3      L33:   0.6328 L12:  -0.3981                                     
REMARK   3      L13:  -0.3938 L23:   0.4251                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2988 S12:   0.2486 S13:  -0.0533                       
REMARK   3      S21:  -0.0065 S22:   0.0795 S23:  -0.4693                       
REMARK   3      S31:   0.1296 S32:   0.4942 S33:  -0.0003                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN A AND (RESID 155 THROUGH 170 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  31.4729  17.0997  -0.8168              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3753 T22:   0.3637                                     
REMARK   3      T33:   0.3923 T12:  -0.0232                                     
REMARK   3      T13:  -0.0039 T23:   0.0237                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2183 L22:   1.1266                                     
REMARK   3      L33:   0.2046 L12:  -0.4102                                     
REMARK   3      L13:   0.0643 L23:  -0.0271                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1427 S12:  -0.1764 S13:   0.0882                       
REMARK   3      S21:  -0.1856 S22:   0.1864 S23:   0.0247                       
REMARK   3      S31:   0.1192 S32:  -0.0895 S33:  -0.0002                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN A AND (RESID 171 THROUGH 195 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  22.0827  18.4737   7.4579              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3749 T22:   0.5689                                     
REMARK   3      T33:   0.4217 T12:   0.0441                                     
REMARK   3      T13:  -0.0057 T23:   0.0869                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8641 L22:   0.6216                                     
REMARK   3      L33:   2.2559 L12:   0.2652                                     
REMARK   3      L13:  -2.0483 L23:  -0.2301                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1860 S12:  -0.0285 S13:   0.0883                       
REMARK   3      S21:   0.3007 S22:   0.3069 S23:   0.0138                       
REMARK   3      S31:   0.1734 S32:  -0.5086 S33:  -0.0009                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN B AND (RESID 111 THROUGH 120 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  23.4975   7.8766  12.7336              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6316 T22:   0.6381                                     
REMARK   3      T33:   0.5731 T12:   0.0290                                     
REMARK   3      T13:  -0.0287 T23:   0.1112                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2967 L22:   0.4632                                     
REMARK   3      L33:   0.3420 L12:  -0.3254                                     
REMARK   3      L13:  -0.2370 L23:   0.0167                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2747 S12:  -0.8844 S13:  -0.5170                       
REMARK   3      S21:   0.2857 S22:   0.4013 S23:  -0.2319                       
REMARK   3      S31:   0.8306 S32:  -0.6797 S33:   0.0001                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN B AND (RESID 121 THROUGH 130 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  16.6417  20.7168   9.6185              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2754 T22:   0.8373                                     
REMARK   3      T33:   0.4533 T12:   0.0960                                     
REMARK   3      T13:   0.0134 T23:   0.1855                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1598 L22:   3.0488                                     
REMARK   3      L33:   1.0801 L12:   0.3293                                     
REMARK   3      L13:   0.2538 L23:  -0.8946                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2474 S12:   0.4247 S13:   0.1013                       
REMARK   3      S21:   0.9055 S22:   0.7086 S23:   0.5616                       
REMARK   3      S31:   0.0408 S32:  -0.5519 S33:   0.1984                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN B AND (RESID 131 THROUGH 145 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  18.7676  21.4987  15.2799              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5038 T22:   0.6317                                     
REMARK   3      T33:   0.3687 T12:   0.1546                                     
REMARK   3      T13:   0.0260 T23:   0.1346                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8937 L22:   2.3227                                     
REMARK   3      L33:   1.7103 L12:   0.1102                                     
REMARK   3      L13:   0.1377 L23:   0.9361                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.7485 S12:   0.3291 S13:  -0.4806                       
REMARK   3      S21:   0.1829 S22:   0.8866 S23:  -0.0321                       
REMARK   3      S31:  -0.6859 S32:  -0.0943 S33:   0.0078                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN B AND (RESID 146 THROUGH 154 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  13.6882  11.6976  11.6815              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5239 T22:   0.9516                                     
REMARK   3      T33:   0.6987 T12:  -0.0211                                     
REMARK   3      T13:   0.1024 T23:   0.2520                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1065 L22:   0.3511                                     
REMARK   3      L33:   0.0377 L12:  -0.1462                                     
REMARK   3      L13:  -0.0285 L23:   0.1050                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0847 S12:  -1.0067 S13:  -1.3146                       
REMARK   3      S21:  -0.1179 S22:   0.6494 S23:   0.1012                       
REMARK   3      S31:   0.9323 S32:  -0.8399 S33:   0.0161                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN B AND (RESID 155 THROUGH 185 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  25.4477  19.6379  -0.1858              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2934 T22:   0.3917                                     
REMARK   3      T33:   0.3760 T12:  -0.0228                                     
REMARK   3      T13:  -0.0287 T23:   0.0432                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7916 L22:   2.1713                                     
REMARK   3      L33:   2.3082 L12:  -1.0200                                     
REMARK   3      L13:  -1.2373 L23:  -0.5629                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1521 S12:  -0.0672 S13:   0.0693                       
REMARK   3      S21:   0.0845 S22:   0.2296 S23:   0.0740                       
REMARK   3      S31:   0.0007 S32:  -0.3628 S33:   0.0001                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN B AND (RESID 186 THROUGH 195 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  34.2582   8.5152  -9.5450              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6073 T22:   0.3475                                     
REMARK   3      T33:   0.4034 T12:   0.0607                                     
REMARK   3      T13:   0.0267 T23:  -0.0421                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9142 L22:   0.2655                                     
REMARK   3      L33:   0.2193 L12:   0.0078                                     
REMARK   3      L13:  -0.2817 L23:   0.1544                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1747 S12:   0.1414 S13:  -0.2814                       
REMARK   3      S21:   0.0771 S22:   0.0261 S23:  -0.0681                       
REMARK   3      S31:   1.3553 S32:   0.2228 S33:  -0.0001                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN B AND (RESID 196 THROUGH 203 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  42.5388  -9.7383 -28.4079              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.7126 T22:   0.5400                                     
REMARK   3      T33:   0.5128 T12:  -0.0014                                     
REMARK   3      T13:   0.0620 T23:  -0.1483                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1759 L22:   0.3146                                     
REMARK   3      L33:   0.0682 L12:   0.0707                                     
REMARK   3      L13:  -0.0580 L23:   0.0618                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2758 S12:  -0.4857 S13:   0.7644                       
REMARK   3      S21:   0.0810 S22:  -0.7420 S23:   1.3616                       
REMARK   3      S31:  -1.5103 S32:  -0.6749 S33:  -0.0066                       
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 4CN0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 20-JAN-14.                  
REMARK 100 THE DEPOSITION ID IS D_1290059519.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PETRA III, EMBL C/O DESY           
REMARK 200  BEAMLINE                       : P13 (MX1)                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9669                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 25792                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
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     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 18.70                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.80                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 20.20                              
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
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: PDB ENTRY 4CMZ                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% PEG8000, 50 MM KH2PO4, PH 7.5        
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       21.77000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       43.54000            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       43.54000            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       21.77000            
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: 8260 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 10480 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -27.7 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A2067  LIES ON A SPECIAL POSITION.                          
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   107                                                      
REMARK 465     GLN A   108                                                      
REMARK 465     ALA A   196                                                      
REMARK 465     PRO A   197                                                      
REMARK 465     GLN A   198                                                      
REMARK 465     ASP A   199                                                      
REMARK 465     GLU A   200                                                      
REMARK 465     GLU A   201                                                      
REMARK 465     TRP A   202                                                      
REMARK 465     ALA A   203                                                      
REMARK 465     GLY B   107                                                      
REMARK 465     GLN B   108                                                      
REMARK 465     GLU B   109                                                      
REMARK 465     ALA B   110                                                      
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    ALA A   110     O    HOH A  2001              2.07            
REMARK 500   O    HOH A  2045     O    HOH A  2051              2.16            
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    ALA B 196        1.27    -60.01                                   
REMARK 500    ASP B 199       59.17   -108.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ALA B  196     PRO B  197                 -125.99                    
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 PG4 A 1196                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A 1197                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A 1198                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4CMZ   RELATED DB: PDB                                   
REMARK 900 AN INTERTWINED HOMODIMER OF THE PDZ HOMOLOGY DOMAIN OF PERIAXIN      
DBREF  4CN0 A  108   203  UNP    Q8IVF2   AHNK2_HUMAN    108    203             
DBREF  4CN0 B  108   203  UNP    Q8IVF2   AHNK2_HUMAN    108    203             
SEQADV 4CN0 GLY A  107  UNP  Q8IVF2              EXPRESSION TAG                 
SEQADV 4CN0 GLY B  107  UNP  Q8IVF2              EXPRESSION TAG                 
SEQRES   1 A   97  GLY GLN GLU ALA THR GLU VAL THR LEU LYS THR GLU VAL          
SEQRES   2 A   97  GLU ALA GLY ALA SER GLY TYR SER VAL THR GLY GLY GLY          
SEQRES   3 A   97  ASP GLN GLY ILE PHE VAL LYS GLN VAL LEU LYS ASP SER          
SEQRES   4 A   97  SER ALA ALA LYS LEU PHE ASN LEU ARG GLU GLY ASP GLN          
SEQRES   5 A   97  LEU LEU SER THR THR VAL PHE PHE GLU ASN ILE LYS TYR          
SEQRES   6 A   97  GLU ASP ALA LEU LYS ILE LEU GLN TYR SER GLU PRO TYR          
SEQRES   7 A   97  LYS VAL GLN PHE LYS ILE ARG ARG GLN LEU PRO ALA PRO          
SEQRES   8 A   97  GLN ASP GLU GLU TRP ALA                                      
SEQRES   1 B   97  GLY GLN GLU ALA THR GLU VAL THR LEU LYS THR GLU VAL          
SEQRES   2 B   97  GLU ALA GLY ALA SER GLY TYR SER VAL THR GLY GLY GLY          
SEQRES   3 B   97  ASP GLN GLY ILE PHE VAL LYS GLN VAL LEU LYS ASP SER          
SEQRES   4 B   97  SER ALA ALA LYS LEU PHE ASN LEU ARG GLU GLY ASP GLN          
SEQRES   5 B   97  LEU LEU SER THR THR VAL PHE PHE GLU ASN ILE LYS TYR          
SEQRES   6 B   97  GLU ASP ALA LEU LYS ILE LEU GLN TYR SER GLU PRO TYR          
SEQRES   7 B   97  LYS VAL GLN PHE LYS ILE ARG ARG GLN LEU PRO ALA PRO          
SEQRES   8 B   97  GLN ASP GLU GLU TRP ALA                                      
HET    PG4  A1196      31                                                       
HET    PG4  A1197      31                                                       
HET    PG4  A1198      31                                                       
HET      K  B1196       1                                                       
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
HETNAM       K POTASSIUM ION                                                    
FORMUL   3  PG4    3(C8 H18 O5)                                                 
FORMUL   6    K    K 1+                                                         
FORMUL   7  HOH   *113(H2 O)                                                    
HELIX    1   1 SER A  145  LEU A  150  1                                   6    
HELIX    2   2 LYS A  170  GLU A  182  1                                  13    
HELIX    3   3 SER B  145  LEU B  150  1                                   6    
HELIX    4   4 LYS B  170  SER B  181  1                                  12    
SHEET    1  AA 2 GLU A 112  LYS A 116  0                                        
SHEET    2  AA 2 LYS B 185  GLN B 193 -1  O  ILE B 190   N  LEU A 115           
SHEET    1  AB 2 GLU A 120  ALA A 121  0                                        
SHEET    2  AB 2 LYS B 185  GLN B 193  1  O  VAL B 186   N  GLU A 120           
SHEET    1  AC 6 TYR A 126  GLY A 130  0                                        
SHEET    2  AC 6 ILE A 136  VAL A 141 -1  O  PHE A 137   N  THR A 129           
SHEET    3  AC 6 GLN A 158  PHE A 165 -1  O  LEU A 159   N  ILE A 136           
SHEET    4  AC 6 GLN B 158  PHE B 165 -1  O  THR B 162   N  VAL A 164           
SHEET    5  AC 6 ILE B 136  VAL B 141  1  O  ILE B 136   N  LEU B 159           
SHEET    6  AC 6 TYR B 126  GLY B 130  1  O  SER B 127   N  LYS B 139           
SHEET    1  AD 5 TYR A 126  GLY A 130  0                                        
SHEET    2  AD 5 ILE A 136  VAL A 141 -1  O  PHE A 137   N  THR A 129           
SHEET    3  AD 5 GLN A 158  PHE A 165 -1  O  LEU A 159   N  ILE A 136           
SHEET    4  AD 5 LYS B 185  GLN B 193 -1  O  LYS B 185   N  PHE A 165           
SHEET    5  AD 5 GLU A 120  ALA A 121  1  O  GLU A 120   N  VAL B 186           
SHEET    1  BA 2 GLU B 112  LYS B 116  0                                        
SHEET    2  BA 2 LYS A 185  GLN A 193 -1  O  ILE A 190   N  LEU B 115           
SHEET    1  AE 6 TYR A 126  GLY A 130  0                                        
SHEET    2  AE 6 ILE A 136  VAL A 141 -1  O  PHE A 137   N  THR A 129           
SHEET    3  AE 6 GLN A 158  PHE A 165 -1  O  LEU A 159   N  ILE A 136           
SHEET    4  AE 6 GLN B 158  PHE B 165 -1  O  THR B 162   N  VAL A 164           
SHEET    5  AE 6 LYS A 185  GLN A 193 -1  O  LYS A 185   N  PHE B 165           
SHEET    6  AE 6 GLU B 112  LYS B 116 -1  O  VAL B 113   N  ARG A 192           
SHEET    1  BB 2 GLU B 120  ALA B 121  0                                        
SHEET    2  BB 2 LYS A 185  GLN A 193 -1  O  VAL A 186   N  GLU B 120           
SHEET    1  AF 5 TYR A 126  GLY A 130  0                                        
SHEET    2  AF 5 ILE A 136  VAL A 141 -1  O  PHE A 137   N  THR A 129           
SHEET    3  AF 5 GLN A 158  PHE A 165 -1  O  LEU A 159   N  ILE A 136           
SHEET    4  AF 5 LYS B 185  GLN B 193 -1  O  LYS B 185   N  PHE A 165           
SHEET    5  AF 5 GLU A 112  LYS A 116 -1  O  VAL A 113   N  ARG B 192           
CISPEP   1 ALA A  110    THR A  111          0        -8.04                     
SITE     1 AC1  8 LEU A 175  GLN A 179  HOH A2056  HOH A2061                    
SITE     2 AC1  8 HOH A2063  HOH A2078  TYR B 126  LYS B 170                    
SITE     1 AC2  6 THR A 129  GLY A 130  GLN A 134  PG4 A1198                    
SITE     2 AC2  6 TYR B 171  GLU B 201                                          
SITE     1 AC3  6 PHE A 137  VAL A 138  LYS A 139  GLU A 155                    
SITE     2 AC3  6 GLY A 156  PG4 A1197                                          
CRYST1   81.730   81.730   65.310  90.00  90.00 120.00 P 31 2 1     12          
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      0.012235  0.007064  0.000000        0.00000                         
SCALE2      0.000000  0.014128  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015312        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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