Table 1 X-ray crystallography data collection and refinement statistics.
Dataset | AtBioZ (PDB: 6KUE) |
|---|---|
Data collection | |
Beamline | BL17U1, SSRF |
Wavelength (Å) | 0.9792 |
Resolution range (Å)a | 55.26–1.99 (2.10–1.99) |
Space group | P 212121 |
Cell dimensions | |
a, b, c (Å) | 63.81, 85.78, 110.48 |
α, β, γ (°) | 90.00, 90.00, 90.00 |
Total reflections | 1,059,122 (151,343) |
Unique reflections | 42,056 (6018) |
Multiplicity | 25.2 |
Completeness (%) | 99.7 (99.8) |
Mean I/sigma(I) | 15.8/8.9 |
Wilson B-factor (Å2) | 16.13 |
R-merge | 0.371 (1.114) |
R-means | 0.387 (1.160) |
R-pim | 0.108 (0.322) |
CC1/2 | 0.995 |
Refinement | |
Reflections used in refinement | 41942 (4098) |
Reflections used for R-free | 2038 (195) |
Rwork | 0.181 (0.203) |
Rfree | 0.229 (0.273) |
Number of nonhydrogen atoms | 5187 |
Macromolecules | 4764 |
Solvent | 423 |
Protein residues | 654 |
RMS (bonds) | 0.008 |
RMS (angles) | 0.96 |
Average B-factor (Å2) | 20.00 |
Macromolecules | 19.96 |
Solvent | 31.28 |
Ramachandran favored (%) | 98.15 |
Ramachandran allowed (%) | 1.85 |
Ramachandran outliers (%) | 0 |
