Table 2. Data-collection and refinement statistics.
| Data set | BsrV | ΔCl-BsrV | BsrAh | AlrAh |
|---|---|---|---|---|
| Space group | C2 | C2 | P21 | C2221 |
| Unit-cell parameters | ||||
| a (Å) | 96.62 | 95.99 | 56.67 | 110.80 |
| b (Å) | 51.09 | 50.99 | 81.85 | 134.74 |
| c (Å) | 76.73 | 76.46 | 78.28 | 192.15 |
| α (°) | 90 | 90 | 90 | 90 |
| β (°) | 101.15 | 100.69 | 98.97 | 90 |
| γ (°) | 90 | 90 | 90 | 90 |
| X-ray source | ID29, ESRF | X06SA, SLS | ID14-4, ESRF | ID29, ESRF |
| Data processing | ||||
| Temperature (K) | 100 | 100 | 100 | 100 |
| Wavelength (Å) | 0.95994 | 0.99987 | 0.93927 | 0.97901 |
| Resolution (Å) | 47.3–1.15 (1.21–1.15) | 44.8–1.50 (1.58–1.50) | 42.1–1.45 (1.53–1.45) | 48.04–3.25 (3.43–3.25) |
| Measured reflections | 483260 | 428625 | 1150270 | 75325 |
| Unique reflections | 128145 | 57665 | 124710 | 21300 |
| Multiplicity | 3.3 (3.1) | 6.7 (6.6) | 7.4 (7.0) | 3.5 (3.6) |
| Completeness (%) | 98.5 (98.5) | 99.0 (99.0) | 99.9 (99.7) | 93.3 (95.4) |
| Average I/σ(I) | 11.5 (4.3) | 14.7 (4.2) | 12.8 (2.5) | 11.5 (1.8) |
| Molecules in asymmetric unit | 1 | 1 | 2 | 4 |
| Matthews coefficient (Å3 Da−1) | 2.2 | 2.2 | 1.6 | 2.3 |
| Solvent content (%) | 43.6 | 43.6 | 25.0 | 47.8 |
| R merge | 0.05 (0.22) | 0.08 (0.47) | 0.09 (0.79) | 0.09 (0.68) |
| Refinement | ||||
| Resolution range (Å) | 47.3–1.15 | 47.1–1.50 | 42.1–1.45 | 47.32–3.25 |
| Total No. of atoms | 6670 | 6396 | 13365 | 10220 |
| No. of protein non-H atoms | 3074 | 2976 | 6238 | 9900 |
| No. of ions (Cl−) | 1 | — | 2 | — |
| No. of water molecules | 532 | 447 | 931 | 177 |
| R work/R free | 0.16/0.17 | 0.15/0.17 | 0.19/0.21 | 0.26/0.29 |
| R.m.s.d., bond length (Å) | 0.010 | 0.010 | 0.004 | 0.009 |
| R.m.s.d., bond angles (°) | 1.368 | 1.297 | 0.620 | 1.110 |
| Ramachandran statistics, residues in | ||||
| Most favoured regions (%) | 97.10 | 97.17 | 97.09 | 84.85 |
| Allowed regions (%) | 2.99 | 2.83 | 2.91 | 10.20 |
| Disallowed regions (%) | 0.25 | 0.0 | 0.0 | 4.95 |
| PDB code | 4beu | 4beq | 4bf5 | 4bhy |