Table I.
Crystallographic Statistics
| Data collection | Se absorption edge | Zn absorption edge | Low energy |
|---|---|---|---|
| Space group | P21 | P21 | P21 |
| Unit cell (Å, °) | a = 64.67, b = 130.18, c = 80.05, β = 103.4 | a = 64.39, b = 130.21, c = 79.39, β = 103.4 | a = 64.60, b = 130.31, c = 79.92, β = 103.4 |
| MW Da (residue) | 29021.6a (249) | ||
| Mol (AU) | 5 | ||
| SeMet (AU) | 30 | ||
| Wavelength (Å) | 0.9793 (peak), 0.9795 (infl.) | 1.2823 (peak) | 1.7712 |
| Resolution (Å) | 44.2–2.10 | 30.8–1.90 | 77.85–2.50 |
| Number of unique reflections | 73,213b | 97,781b | 42,472 |
| Redundancy | 3.3 (1.7)c | 6.0 (3.1)d | 17.1 (9.1)e |
| Completeness (%) | 96.7 (78.9)c | 98.1 (81.8)d | 95.1 (77.2)e |
| Rmerge (%) | 10.2 (48.4)c | 10.4 (84.5)d | 7.9 (33.3)e |
| I/σ (I) | 17.8 (1.8)c | 23.2 (1.2)d | 65.1 (8.8) |
| Phasing | |||
| RCullis (Anomalous) (%) | 69 (Peak), 82 (Inflection) | ||
| Figure of merit (%) | 26.2 | ||
| Refinement | |||
| Resolution | 44.2–2.10 | 30.8–1.90 | 77.85–2.50 |
| Reflections (work/test) | 69,412/3675 | 92,732/4875 | 40,309/2298 |
| Rcrystal/Rfree (%) | 17.95/24.53 | 0.187/0.223 | 0.178/0.235 |
| RMS deviation from ideal geometry Bond length (Å)/angle (°) | 0.017/1.65 | 0.012/1.284 | 0.013/1.423 |
| No. of atoms (Protein/HETATM) | 10,044/695 | ||
| Mean B-value (Åb) (Mainchain/Sidechain) | 32.14/34.47 | ||
| Ramachandran plot statistic (%) | |||
| Residues in most favored regions | 92.8 | ||
| In additional allowed regions | 6.7 | ||
| In generously allowed regions | 0.5 | ||
| In disallowed region |
a
Not including cloning artifact.
b
Including Bijvoet pairs.
c
Last resolution bin, 2.10–2.15 Å.
d
Last resolution bin, 1.90–1.95 Å.
e
Last resolution bin, 2.50–2.57 Å.