Acta Cryst. (2012). E68, o900 [ doi:10.1107/S1600536812008069 ]
Online 29 February 2012
No syntax errors found
Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.821
|Author Response: The full dataset contained overlapped reflections which were removed as described in the experimental section.|
Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 8
|Author Response: These atoms were not stable to anisotropic refinement (non-positive definite) undoubtedly related to the quality of the final data.|
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 11 PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.600 996
Alert level C PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 2 PLAT230_ALERT_2_C Hirshfeld Test Diff for P1 -- O4 .. 5.5 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C18 -- C19 .. 5.7 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C40 -- C41 .. 6.8 su PLAT234_ALERT_4_C Large Hirshfeld Difference C49 -- C51 .. 0.16 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0091 Ang PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 18 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 76 Perc.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.29 From the CIF: _reflns_number_total 8042 Count of symmetry unique reflns 5719 Completeness (_total/calc) 140.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2323 Fraction of Friedel pairs measured 0.406 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 18 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.04 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 9 Perc. PLAT791_ALERT_4_G Note: The Model has Chirality at P2 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 16 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 67 Perc.
1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 15 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 10 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
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