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Acta Cryst. (2012). E68, o54-o55  [ doi:10.1107/S1600536811051543 ]

The desoxazoline asidiacyclamide analogue cyclo(Gly-Thr-D-Val-Thz-Ile-Thr-D-Val-Thz) acetonitrile monosolvate

A. Asano and M. Doi

Online 10 December 2011


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checkCIF/PLATON results

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Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -1.423 Test value = -1.200 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -1.42 eA-3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0069 Ang PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.31 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.10 From the CIF: _reflns_number_total 4669 Count of symmetry unique reflns 2656 Completeness (_total/calc) 175.79% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2013 Fraction of Friedel pairs measured 0.758 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.15 PLAT158_ALERT_4_G The Input Unitcell is NOT Standard/Reduced ..... ? PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 12 Perc. PLAT791_ALERT_4_G Note: The Model has Chirality at C21 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C22 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C31 (Verify) R PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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