HEADER    POTASSIUM CHANNEL                       23-JUL-98              
TITLE     POTASSIUM CHANNEL (KCSA) FROM STREPTOMYCES LIVIDANS                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: POTASSIUM CHANNEL PROTEIN;                                 
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 FRAGMENT: RESIDUES 1 - 125;                                          
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: L90C;                                                      
COMPND   7 BIOLOGICAL_UNIT: HOMOTETRAMER                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOMYCES LIVIDANS;                          
SOURCE   3 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   4 EXPRESSION_SYSTEM_STRAIN: XL-1 BLUE;                                 
SOURCE   5 EXPRESSION_SYSTEM_PLASMID: PQE60;                                    
SOURCE   6 EXPRESSION_SYSTEM_GENE: KCSA                                         
KEYWDS    POTASSIUM CHANNEL, INTEGRAL MEMBRANE PROTEIN                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.A.DOYLE,J.M.CABRAL,R.A.PFUETZNER,A.KUO,J.M.GULBIS,                  
AUTHOR   2 S.L.COHEN,B.T.CHAIT,R.MACKINNON                                      
REVDAT   1   29-JUL-98                                                 
JRNL                           
JRNL                        
JRNL                    
JRNL                             
JRNL                     
JRNL                 
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. 3.2  ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.851                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.2                            
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 10.0                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 12054                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NONE                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : SHELL                           
REMARK   3   R VALUE            (WORKING SET) : 0.280                           
REMARK   3   FREE R VALUE                     : 0.290                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.4                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 1252                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
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) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2824                                    
REMARK   3   NUCLEIC ACID ATOMS       : NULL                                    
REMARK   3   HETEROGEN ATOMS          : 3                                       
REMARK   3   SOLVENT ATOMS            : 1                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 90                             
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  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.1                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 23.73                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.53                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : GROUP                                     
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : RESTRAINTS                                              
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  PARAMETER FILE  2  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4  COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996                        
REMARK   5                                                                      
REMARK   5 WARNING                                                              
REMARK   5 : THIS IS LAYER 1 RELEASE.                                       
REMARK   5                                                                      
REMARK   5 PLEASE NOTE THAT THIS ENTRY WAS RELEASED AFTER DEPOSITOR             
REMARK   5 CHECKING AND APPROVAL BUT WITHOUT PDB STAFF INTERVENTION.            
REMARK   5 AN AUXILIARY FILE, AUX.RPT, IS AVAILABLE FROM THE                
REMARK   5 PDB FTP SERVER AND IS ACCESSIBLE THROUGH THE 3DB BROWSER.            
REMARK   5 THE FILE CONTAINS THE OUTPUT OF THE PROGRAM WHAT_CHECK AND           
REMARK   5 OTHER DIAGNOSTICS.                                                   
REMARK   5                                                                      
REMARK   5 NOMENCLATURE IN THIS ENTRY, INCLUDING HET RESIDUE NAMES              
REMARK   5 AND HET ATOM NAMES, HAS NOT BEEN STANDARDIZED BY THE PDB             
REMARK   5 PROCESSING STAFF.  A LAYER 2 ENTRY WILL BE RELEASED SHORTLY          
REMARK   5 AFTER THIS STANDARDIZATION IS COMPLETED AND APPROVED BY THE          
REMARK   5 DEPOSITOR.  THE LAYER 2 ENTRY WILL BE TREATED AS A                   
REMARK   5 CORRECTION TO THIS ONE, WITH THE APPROPRIATE REVDAT RECORD.          
REMARK   5                                                                      
REMARK   5 FURTHER INFORMATION INCLUDING VALIDATION CRITERIA USED IN            
REMARK   5 CHECKING THIS ENTRY AND A LIST OF MANDATORY DATA FIELDS              
REMARK   5 ARE AVAILABLE FROM THE PDB WEB SITE AT                               
REMARK   5 HTTP://WWW.PDB.BNL.GOV/.                                             
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        : 6                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CHESS                              
REMARK 200  BEAMLINE                       : A1                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.908                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : PRINCETON 2K CCD                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12603                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.2                                
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.0                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2                                  
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.3                               
REMARK 200  DATA REDUNDANCY                : 6.1                                
REMARK 200  R MERGE                    (I) : 0.086                              
REMARK 200  R SYM                      (I) : NONE                               
REMARK 200   FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.2                      
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.3                      
REMARK 200  COMPLETENESS FOR SHELL     (%) : 66.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.3                                
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIR                          
REMARK 200 SOFTWARE USED: CCP4 PROGRAM SUITE, SHELX-97                          
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL