Table 1. Data collection and refinement statistics.
| EE2 (4X1F) | TNC (4XAO) | EE2+TNC (4X1G) | |
|---|---|---|---|
| Data collection | |||
| Space group | P 43 21 2 | P 43 21 2 | P 43 21 2 |
| Cell dimensions | |||
| a, b, c (Å) | 91.34, 91.34, 85.35 | 92.30, 92.30, 86.30 | 91.34, 91.34, 85.49 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 45.67–2.00 (2.11–2.00)* | 41.28–2.58 (2.69–2.58)* | 40.85–2.25 (2.38–2.25)* |
| Rsym | 0.080 (0.489) | 0.110 (0.472) | 0.091 (0.453) |
| I / σI | 20.1 (4.7) | 14.7 (4.1) | 12.4 (3.1) |
| Completeness (%) | 100.0 (100.0) | 96.8 (78.3) | 97.7 (99.0) |
| Redundancy | 10.4 (10.4) | 7.8 (7.3) | 5.4 (5.2) |
| Refinement | |||
| Resolution (Å) | 45.67–2.00 | 41.28–2.58 | 38.71–2.25 |
| No. reflections | 24,998 | 12,258 | 17,316 |
| Rwork/Rfree | 0.182/0.209 | 0.189/0.239 | 0.174/0.218 |
| No. atoms | |||
| Protein | 2,158 | 2,171 | 2,208 |
| Ligand/ion | 38 | 12 | 53 |
| Water | 170 | 67 | 122 |
| B-factors | |||
| Protein | 30.19 | 39.48 | 34.80 |
| Ligand/ion | 40.29 | 57.14 | 48.99 |
| Water | 37.31 | 40.64 | 39.36 |
| R.m.s.deviations | |||
| Bond lengths (Å) | 0.009 | 0.002 | 0.008 |
| Bond angles (°) | 0.996 | 0.569 | 1.067 |
R.m.s, root-mean square; TNC, trans-nonachlor. *Values in parentheses are for highest-resolution shell.