Table 1 Data-collection and structure-refinement statistics.
From: Biochemical and structural characterization of alanine racemase from Bacillus anthracis (Ames)
Data collection | |
|---|---|
Space group | P21 |
Unit-cell parameters | a = 49.62 Å, b = 141.27 Å, c = 60.12 Å α = γ = 90.00°, β = 103.11° |
Observations | 150,355 (12,217) |
Unique reflections | 53,396 (5,695) |
Resolution (Å) | 32.79–1.95 (2.06–1.95) |
Completeness (%) | 91.3 (67.1) |
Rmerge (%) | 2.9 (15.6) |
Mean ((I)/σ(I)) | 22.2 (5.4) |
Redundancy | 2.8 (2.1) |
Refinement statistics | |
Resolution (Å) | 32.79–1.95 (2.01–1.95) |
Reflections | 51,760 (2,518) |
Total atoms | 6,436 |
Rwork (%) | 16.0 (19.40) |
Rfree (%) (for 1627 reflections) | 20.1 (23.4) |
Average B factor (Å2) | |
main chain | 34.7 |
side chain | 36.6 |
PLP | 29.7 |
RMS deviations | |
bond length (Å) | 0.017 |
bond angles (deg.) | 1.46 |
no. of residues | 772 |
no. of protein atoms | 6038 |
no. of PLP atoms | 30 |
no. of acetate atoms | 8 |
no. of water atoms | 358 |
no. of chloride ions | 2 |