Table 2.
Data collection and refinement statistics
| NnhA-T2I-G14D-K73R (H32) PDB ID: 9AZG | NnhA-T2I-G14D-K73R (P1) PDB ID: 9AZH | NnhA-T2I-G14D-K73R-C357A (in CHES) PDB ID: 9B01 | NnhA-T2I-G14D-K73R-C357A (in Tris) PDB ID: 9B02 | NnhA-T2I-G14D-K73R Hg-derivative | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | H32 | P1 | H32 | H32 | H32 |
| Cell dimensions | |||||
| a, b, c (Å) | 206.4, 206.4, 70.3 | 59.7, 117.4, 121.1 | 206.1, 206.1, 68.2 | 206.1, 206.1, 69.3 | 206.2, 206.2, 67.5 |
| α, β, γ (°) | 90, 90, 120 | 117.1, 91.3, 101.4 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 48.7-2.16 (2.23-2.16) | 60.7-2.04 (2.07-2.04) | 48.0-1.99 (2.04-1.99) | 40.3-1.97 (2.01-1.97) | 63.1-3.00 (3.18-3.00) |
| Rmerge | 0.157 (0.733) | 0.222 (0.843) | 0.231 (1.011) | 0.178 (0.909) | 0.329 (0.948) |
| I / σI | 28.1 (4.9) | 9.6 (2.2) | 9.7 (2.7) | 10.9 (2.8) | 12.1 (5.4) |
| Completeness (%) | 99.9 (99.7) | 98.2 (94.6) | 99.9 (98.3) | 99.8 (96.8) | 100 (100) |
| Redundancy | 59.1 (20.2) | 7.0 (5.3) | 11.3 (10.6) | 11.3 (10.6) | 33.3 (33.0) |
| Refinement | |||||
| Resolution (Å) | 48.8-2.16 | 54.1-2.04 | 48.0-1.99 | 40.3-1.97 | |
| No. reflections | 29,015 | 169,055 | 35,865 | 37,701 | |
| Rwork / Rfree | 16.8/20.7 | 15.6/17.8 | 14.6/17.4 | 16.5/19.8 | |
| No. atoms | 3136 | 19,372 | 3354 | 3311 | |
| Protein | 2931 | 17,610 | 2926 | 2931 | |
| Ligand/ion | |||||
| Water | 204 | 1733 | 414 | 366 | |
| B-factors | 29.6 | 13.9 | 14.3 | 18.6 | |
| Protein | 31.8 | 15.0 | 15.5 | 20.3 | |
| Ligand/ion | |||||
| Water | 34.2 | 21.2 | 25.6 | 28.9 | |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.007 | 0.008 | 0.008 | 0.008 | |
| Bond angles (°) | 1.553 | 1.546 | 1.598 | 1.438 | |
*One crystal was used for each of the above data sets, and the values in parentheses are for the highest-resolution shell.