[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o660
[ doi:10.1107/S1600536813008490 ]


M. Ootaki, Y. Nawa, T. Hiroi, H. Matsui and Y. Sugawara

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for O4 -- C6 .. 8.2 su
Author Response: C6 and O4, together with O3, are components of the C-terminal carboxyl group, which hydrogen bonds to NH3+ groups of the neighboring molecules.The thermal ellipsoids of C6 and O3 elongate perpendicular to a plane made of C6, O3, N1(-x+1/2, -y+1, Z+1/2) and N1(-x, y-1/2, -z+3/2), where two nitrogen atoms hydrogen bond to O3. On the other hand, O4 hydrogen bonds to another N1(-x+1/2, -y+1, Z+1/2). The thermal ellipsoid of O4 elongates perpendicular to a plane made of C6, O4 and N1(-x+1/2, -y+1, Z+1/2). The dihedral angle between the former and the latter planes is approximately 50 degrees. Therefore, the thermal ellipsoids of C6 and O4 extend to slightly different directions.

Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
Author Response: This is a false alarm for the terminal group of the isobutyl moiety of the leucyl residue.
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          3      
Author Response: Considering the size of the beam-stopper, the theta minimum was set to be 2.5 degrees. The missing number of reflections is due to the size of the beam-stopper and the relatively large cell parameters.
PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ...............     0.0012      
PLAT923_ALERT_1_C S    values in the CIF and FCF Differ by .......      0.013      

Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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