Table 1. Data collection and refinement statistics.
| Native | Hg derivative* | Fe2+ soaked* | Form I (outward) | Form II (inward)* | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength (Å) | 1.0000 | 1.0000 | 1.4500 | 1.0000 | 1.2820 |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | |||||
| a, b, c (Å) | 57.15, 86.19, 97.07 | 57.40, 86.14, 96.28 | 57.08, 86.17, 96.71 | 56.64, 84.63, 96.81 | 63.53 70.68 101.79 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 43.1–2.41 (2.49–2.41)† | 47.6–2.50 (2.59–2.50) | 49.2–3.00 (3.11–3.00) | 48.4–2.20 (2.28–2.20) | 42.9–3.30 (3.42–3.30) |
| Rmerge (%) | 12.6 (80.1) | 19.1 (99.0) | 23.4 (86.0) | 15.5 (111.0) | 23.1 (150.6) |
| I/σI | 11.2 (2.1) | 10.2 (2.3) | 10.4 (2.7) | 10.6 (1.8) | 7.8 (2.0) |
| Completeness (%) | 99.5 (95.4) | 99.5 (95.9) | 100.0 (100.0) | 99.9 (99.6) | 98.5 (99.3) |
| Redundancy | 5.9 (5.6) | 7.8 (7.7) | 7.6 (7.5) | 7.3 (7.2) | 4.0 (3.9) |
| CC1/2 (%) | 99.7 (71.5) | 99.6 (73.7) | 99.6 (78.6) | 99.7 (64.1) | 98.7 (46.0) |
| Refinement | |||||
| Resolution (Å) | 2.50 | 3.00 | 2.20 | 3.30 | |
| No. reflections | 17154 | 18454 | 24182 | 13103 | |
| Rwork/ Rfree (%) | 22.1/25.4 | 22.4/26.9 | 19.7/24.0 | 23.5/28.5 | |
| No. of atoms | |||||
| Protein | 3016 | 3014 | 3088 | 2980 | |
| Ligand/ion | 0 | 1 | 157 | 16 | |
| Water | 17 | 0 | 58 | 6 | |
| B-factors | |||||
| Protein | 40.9 | 26.7 | 32.4 | 59.6 | |
| Ligand/ion | — | 26.0 | 50.9 | 61.2 | |
| Water | 34.5 | — | 33.2 | 46.1 | |
| R.m.s.d. | |||||
| Bond lengths (Å) | 0.004 | 0.002 | 0.007 | 0.002 | |
| Bond angles (°) | 0.770 | 0.604 | 1.033 | 0.642 | |
| Ramachandran plot | |||||
| Favoured (%) | 98.72 | 98.72 | 98.25 | 98.01 | |
| Allowed (%) | 1.28 | 1.28 | 1.75 | 1.99 | |
| Outliers (%) | 0.00 | 0.00 | 0.00 | 0.00 | |
*Friedel pairs are treated separately.
†Highest resolution shell is shown in parentheses.