18 !NTITLE REMARKS FILENAME="/tmp_mnt/asimov2/users/cam/MTH649/P21_form_UMP/X8C_Nov01/CNS" REMARKS (1 m|Fo| - 1 D|Fc|)e^(i phi_calc) cross-val. sigmaa map r= 0.2069 free_r= 0.2497 REMARKS reflections with |Fobs|/sigma_F < 0.0 rejected REMARKS reflections with |Fobs| > 10000 * rms(Fobs) rejected REMARKS theoretical total number of refl. in resol. range: 92379 ( 100.0 % ) REMARKS number of unobserved reflections (no entry or |F|=0): 6137 ( 6.6 % ) REMARKS number of reflections rejected: 0 ( 0.0 % ) REMARKS total number of reflections used: 86242 ( 93.4 % ) REMARKS number of reflections in working set: 81878 ( 88.6 % ) REMARKS number of reflections in test set: 4364 ( 4.7 % ) REMARKS bulk solvent: density level= 0.339022 e/A^3, B-factor= 53.9008 A^2 REMARKS B-correction resolution: 6.0 - 1.9 REMARKS initial B-factor correction applied to fobs : REMARKS B11= 3.6072 B22= -5.71365 B33= 2.10645 REMARKS B12= 0 B13= 2.78937 B23= 0 REMARKS B-factor correction applied to coordinate array B: 0.398 REMARKS DATE: 6-May-02 22:55:09 created by user: cam REMARKS VERSION:1.1 108 1 152 180 -59 96 144 29 193 0.65254E+02 0.10996E+03 0.83756E+02 0.90000E+02 0.95813E+02 0.90000E+02 ZYX 0 -0.79399E+00-0.88130E+00-0.11254E+01-0.10578E+01-0.34795E+00 0.53786E-01 -0.78737E+00-0.19740E+01-0.20579E+01-0.10527E+01 0.10459E+00 0.83557E+00 0.99257E+00 0.64005E+00 0.68879E-02-0.65295E+00-0.10624E+01-0.98607E+00 -0.47303E+00 0.21860E+00 0.86475E+00 0.13000E+01 0.14232E+01 0.11853E+01 0.61461E+00 0.55966E-01-0.16976E-01 0.36553E+00 0.75813E+00 0.78539E+00 0.14234E+00-0.98957E+00-0.15186E+01-0.77240E+00 0.32112E+00 0.64788E+00 0.33074E+00-0.37542E-01-0.20425E+00-0.19179E+00-0.33764E+00-0.86095E+00 -0.13909E+01-0.17081E+01-0.19888E+01-0.19483E+01-0.14031E+01-0.11627E+01 -0.15760E+01-0.16501E+01-0.85503E+00 0.20727E+00 0.11492E+01 0.18584E+01 0.20257E+01 0.18623E+01 0.18609E+01 0.17412E+01 0.11531E+01 0.48622E+00 -0.50770E-01-0.59561E+00-0.68829E+00 0.11346E+00 0.11096E+01 0.12590E+01 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