home *** CD-ROM | disk | FTP | other *** search
/ The Datafile PD-CD 5 / DATAFILE_PDCD5.iso / rasmol / pdbfiles / pdb239d < prev    next >
Text File  |  1996-11-30  |  41KB  |  508 lines
  1. HEADER    DEOXYRIBONUCLEIC ACID                   02-NOV-95   239D              
  2. TITLE     POLYMORPHISM IN LEFT HANDED DNA: THE CRYSTAL STRUCTURE OF             
  3. TITLE    2 D(CCCGGG)2                                                           
  4. COMPND    MOL_ID: 1;                                                            
  5. COMPND   2 MOLECULE: DNA (5'-D(*CP*CP*CP*GP*GP*G)-3');                          
  6. COMPND   3 CHAIN: A, B;                                                         
  7. COMPND   4 ENGINEERED: YES                                                      
  8. SOURCE    MOL_ID: 1;                                                            
  9. SOURCE   2 SYNTHETIC: YES                                                       
  10. KEYWDS    Z-DNA, DOUBLE HELIX, MISMATCHED, DEOXYRIBONUCLEIC ACID                
  11. EXPDTA    X-RAY DIFFRACTION                                                     
  12. AUTHOR    P.KARTHE,S.KRISHNASWAMY,N.GAUTHAM                                     
  13. REVDAT   1   08-NOV-96 239D    0                                                
  14. JRNL        AUTH   P.KARTHE,S.KRISHNASWAMY,N.GAUTHAM                            
  15. JRNL        TITL   POLYMORPHISM IN LEFT HANDED DNA: THE CRYSTAL                 
  16. JRNL        TITL 2 STRUCTURE OF D(CCCGGG)2                                      
  17. JRNL        REF    TO BE PUBLISHED                                              
  18. JRNL        REFN                                                  0353          
  19. REMARK   2                                                                      
  20. REMARK   2 RESOLUTION. 2.05 ANGSTROMS.                                          
  21. REMARK   3                                                                      
  22. REMARK   3 REFINEMENT.                                                          
  23. REMARK   3   PROGRAM     : X-PLOR                                               
  24. REMARK   3   AUTHORS     : BRUNGER                                              
  25. REMARK   3                                                                      
  26. REMARK   3  DATA USED IN REFINEMENT.                                            
  27. REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.05                           
  28. REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.0                            
  29. REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.0                            
  30. REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
  31. REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
  32. REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
  33. REMARK   3   NUMBER OF REFLECTIONS             : 733                            
  34. REMARK   3                                                                      
  35. REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
  36. REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
  37. REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
  38. REMARK   3   R VALUE            (WORKING SET) : 0.212                           
  39. REMARK   3   FREE R VALUE                     : 0.352                           
  40. REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
  41. REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
  42. REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
  43. REMARK   3                                                                      
  44. REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
  45. REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
  46. REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
  47. REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
  48. REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
  49. REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
  50. REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
  51. REMARK   3   BIN FREE R VALUE                    : NULL                         
  52. REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
  53. REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
  54. REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
  55. REMARK   3                                                                      
  56. REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
  57. REMARK   3   PROTEIN ATOMS            : 0                                       
  58. REMARK   3   NUCLEIC ACID ATOMS       : 240                                     
  59. REMARK   3   HETEROGEN ATOMS          : 0                                       
  60. REMARK   3   SOLVENT ATOMS            : 31                                      
  61. REMARK   3                                                                      
  62. REMARK   3  B VALUES.                                                           
  63. REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
  64. REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
  65. REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
  66. REMARK   3    B11 (A**2) : NULL                                                 
  67. REMARK   3    B22 (A**2) : NULL                                                 
  68. REMARK   3    B33 (A**2) : NULL                                                 
  69. REMARK   3    B12 (A**2) : NULL                                                 
  70. REMARK   3    B13 (A**2) : NULL                                                 
  71. REMARK   3    B23 (A**2) : NULL                                                 
  72. REMARK   3                                                                      
  73. REMARK   3  ESTIMATED COORDINATE ERROR.                                         
  74. REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
  75. REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
  76. REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
  77. REMARK   3                                                                      
  78. REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
  79. REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
  80. REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
  81. REMARK   3                                                                      
  82. REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
  83. REMARK   3   BOND LENGTHS                 (A) : 0.030                           
  84. REMARK   3   BOND ANGLES            (DEGREES) : 5.7                             
  85. REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
  86. REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
  87. REMARK   3                                                                      
  88. REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
  89. REMARK   3                                                                      
  90. REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
  91. REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
  92. REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
  93. REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
  94. REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
  95. REMARK   3                                                                      
  96. REMARK   3  NCS MODEL : NULL                                                    
  97. REMARK   3                                                                      
  98. REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
  99. REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
  100. REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL