Table 1.
Data Collection and Refinement Statistics
| S38A9-Faba | |
|---|---|
| Data Collection | |
| Space group | P 1 21 1 |
| Cell dimensions | |
| a, b, c (Å) | 157.79, 82.51, 158.59 |
| α, β, γ (°) | 90.00, 106.02, 90.00 |
| Rpimc | 0.084 (1.071) |
| Mean I/σ(I) | 6.5 (1.0) |
| Completeness (%) | 99.9 (99.8) |
| Redundancy | 11.8 (6.1) |
| CC½ | 0.989 (0.350) |
| Refinement | |
| Resolution (Å) | 49.37–3.40 (3.50–3.40)b |
| No. of reflections | 54,396 (4,463) |
| Rwork/Rfree | 0.251/0.284 |
| No. of non-hydrogen atoms | |
| Protein | 12,613 |
| Average B factors | |
| Protein | 110.3 |
| RMSD | |
| Bond lengths (Å) | 0.011 |
| Bond angles (°) | 1.325 |
| Ramachandran plot (%) | |
| Favored | 90.27 |
| Outliers | 1.58 |
RMSD, root-mean-square deviation.
a
Four crystals were used to collect diffraction datasets which were processed, scaled, and merged using RAPD and AIMLESS.
b
Values in parentheses are for the highest-resolution shell used in model refinement (3.50–3.40Å).
c
Rpim is a measure of the quality of the data after averaging the multiple measurements and Rpim = Σhkl [n/(n − 1)]1/2 Σi|Ii(hkl) − <I(hkl)> |/Σhkl Σi Ii(hkl), where n is the multiplicity, Ii is the intensity of the ith observation, <I> is the mean intensity of the reflection and the summations extend over all unique reflections (hkl) and all equivalents (i), respectively (Weiss, 2001).