TABLE 1.
Data collection, processing, and refinement statistics
| Parameters | SubAB |
|---|---|
| Data collection and processing | |
| Space group | P21 |
| a, b, c (Å) | 59.21, 81.71, 227.79 |
| Angles (°) | 90, 100.24, 90 |
| No. of measured reflections | 252,165 |
| No. of unique reflections | 66,139 |
| Resolution rangea (Å) | 66.08–2.6 (2.74–2.6) |
| Completenessa (%) | 99.9 (99.6) |
| Mean I/σ(I)a | 11.3 (2.3) |
| Wilson B-factors (Å2) | 49 |
| Rpima(%) | 6.5 (34.2) |
| Rmergea,b (%) | 11.2 (56.5) |
| Refinement statistics | |
| Resolution rangec | 38.07–2.6 (2.67–2.6) |
| R/Rfree (%)c,d | 21.9/25 (23.2/25.7) |
| Protein atoms (residues) | 12,528 |
| Water molecules | 85 |
| B-factors (Å2) | |
| Average main chain | 59.7 |
| Average side chain | 61.8 |
| Water | 31.2 |
| Glycerol | 42.3 |
| Sulfate | 69 |
| r.m.s.d. values from ideal geometry | |
| Bonds (Å) | 0.010 |
| Angles (°) | 1.09 |
| Ramachandran plot (%) (32) | |
| Residues in favored regions | 97.42 |
| Residues in allowed regions | 2.46 |
| Outliers | 0.12 |
| MolProbity score | 1.88 (98th percentile) |
a Values shown in parentheses correspond to the high resolution shell.
b Rmerge = Σhkli ΣI | I(hkl)ii −〈 I(hkl)〉 |/ΣhklΣi I(hkl)i.
c Values in parentheses are for the outermost resolution shell.
d R and Rfree = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|, where Rfree was calculated over 5% of amplitudes that were chosen at random and not used in refinement.