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Acta Cryst. (2012). E68, o50-o51  [ doi:10.1107/S1600536811051488 ]

Cyclolinopeptide B methanol trisolvate

G. Schatte, S. Labiuk, B. Li, P.-G. Burnett, M. Reaney, P. Grochulski, M. Fodje, J. Yang and R. Sammynaiken

Online 7 December 2011


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Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.7 Ratio PLAT411_ALERT_2_C Short Inter H...H Contact H7A .. H47 .. 2.14 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 45 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 2
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. 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 27.33 From the CIF: _reflns_number_total 15255 Count of symmetry unique reflns 7963 Completeness (_total/calc) 191.57% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 7292 Fraction of Friedel pairs measured 0.916 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C21 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C26 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C28 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C37 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C46 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C51 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C52 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT984_ALERT_1_G The C-f'= 0.018 Deviates from the B&C-Value 0.003 PLAT984_ALERT_1_G The O-f'= 0.049 Deviates from the B&C-Value 0.010 PLAT985_ALERT_1_G The C-f"= 0.009 Deviates from the B&C-Value 0.002 PLAT985_ALERT_1_G The O-f"= 0.032 Deviates from the B&C-Value 0.006
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 19 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 13 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
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Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
Author Response: Details of the contributions of the authors listed are as follows: - Upon the extraction from flaxseeds a crude mixture of various cyclolinopeptides was obtained from which the cyclolinopeptide B was isolated and further purified (P.-G. Burnett). - Crystals of the purified CLP-B were obtained by B. Li. - The Canadian Lightsource was instrumental in setting up the beamline for X-ray diffraction of small molecules. This is the second report of small molecule crystallography. Drs. S. Labiuk, M. Fodje, P. Grochulski provided technical support and development. - Dr. G. Schatte was the crystallographer in charge (data collection, data processing and structure solution). Dr. J. Yang was involved in developing the technique of growing the crystals and in solving the structure. - Drs G. Schatte, R. Sammynaiken and M. Reaney initiated the project of small molecule X-ray diffraction at the Canadian Lightsource and were responsible for the manuscript.

1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

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