Table 1. X-ray data and refinement statistics.
| WT (P3121)
|
nL (C2221)
|
||||
|---|---|---|---|---|---|
| pH 6.4 | pH 6.4 | pH 6.7 | pH 5.1 | pH 7.0 | |
| Unit cell, a b c, Å | 32.0 | 32.0 | 57.0 | 19.7 40.2 | 75.4 |
| Wavelength, Å | 1.542 | 0.900 | 0.900 | 1.542 | 0.900 |
| Resolution Å, 30 | 1.35 | 1.00 | 1.07 | 1.55 | 0.95 |
| Last shell | 1.40 | 1.04 | 1.11 | 1.61 | 0.98 |
| Rsym, % | 4.5 | 10.0 | 4.3 | 6.6 | 6.4 |
| Last shell | 12.8 | 48.1 | 42.3 | 15.3 | 21.3 |
| I/δ | 45.5 | 14.4 | 50.3 | 38.7 | 20.5 |
| Last shell | 10.4 | 4.0 | 4.1 | 14.2 | 5.3 |
| Completeness, % | 93.2 | 99.7 | 99.9 | 93.5 | 90.1 |
| Last shell | 49.6 | 99.8 | 99.9 | 58.5 | 57.6 |
| Redundancy | 43.0 | 25.8 | 19.8 | 26.4 | 16.3 |
| Rano, %/FOM | 4.8/0.69 | ||||
| No. reflections | 18,859 | 15,534 | 4,299 | 17,315 | |
| Rwork, % | 18.24 | 15.47 | 17.69 | 14.53 | |
| Rfree, % | 20.52 | 16.15 | 21.29 | 17.06 | |
| No. atoms, protein/solvent | 319/91 | 374/51 | 300/51 | 302/39 | |
| B factors, Å2, protein/all | 17/18 | 16/18 | 14/15 | 13/15 | |
| RMS bonds, Å | 0.014 | 0.015 | 0.009 | 0.016 | |
| RMS angles, Å | 0.039 | 0.043 | 0.026 | 0.030 | |
| Luzzati error, Å | 0.08 | 0.07 | 0.12 | 0.05 | |
Rsym, Σh|I—〈I〉|/ΣhI, where I and 〈I〉 are the intensity and mean intensity of each reflection (h = hk1), respectively. Rano, Σh, —h∥FPH—〈FPH〉∥/Σh,—h(|FPH|). FOM, 〈P(α)eiα/P(α)〉, where α is the phase and P(α) is the phase probability. Rwork, Rfree, ΣhFo—Fc|/ΣhFo. Atoms with alternate conformations are counted individually.