Table 1.
Data collection and refinement statistics
| NR•NAAD | NR•p-NBA | |
|---|---|---|
| Data collection# | ||
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 49.4, 113.1, 80.7 | 52.4, 113.4, 82.3 |
| α, β, γ (°) | 90.0, 92.6, 90.0 | 90.0,101.6,90.0 |
| Resolution (Å) | 1.85 (1.91–1.85) * | 1.90 (1.97–1.90) |
| Rsym | 0.102 (0.315) | 0.091 (0.270) |
| Rpim | 0.058 (0.189) | 0.060 (0.176) |
| CC1/2 in highest shell (number of pairs) | 0.986 (3060) | 0.885 (3466) |
| I/σI | 15.9 (3.8) | 13.9 (4.6) |
| Completeness (%) | 98.1 (87.8) | 98.3 (97.6) |
| Redundancy | 3.9 (3.1) | 3.3 (3.2) |
| Wilson B-factor | 12.4 | 20.0 |
| Refinement | ||
| Resolution (Å) | 1.85 | 1.90 |
| No. reflections | 71139 | 72793 |
| Rwork / Rfree | 0.175/0.223 | 0.166/0.197 |
| No. macromolecules in a.u. | 4 | 4 |
| No. atoms | ||
| Protein | 6708 | 6708 |
| Ligand/ion | 300 | 172 |
| Water | 1024 | 790 |
| B-factors | ||
| Protein | 20.0 | 27.9 |
| Ligand | 25.7 | 30.5 |
| Water | 29.2 | 37.5 |
| Substrate ligand occupancies (four copies per a.u.) | 0.71, 0.73, 0.77, 0.72 | 0.90, 0.93, 0.94 0.81 |
| No. TLS groups | 22 | 27 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.004 | 0.003 |
| Bond angles (°) | 0.66 | 0.54 |
#
Each data set was collected from one crystal.
*
Values in parentheses are for highest-resolution shell.