TABLE 2.
Crystallographic data for S. aureus DHFRa
| Evaluation phase and parameter | Value for ternary complex with RAB1, NADPH, and: |
|
|---|---|---|
| Wild-type DHFR | F98Y mutant DHFR | |
| Data collection | ||
| Space group | P6122 | P6122 |
| Cell dimensions | ||
| a = b, c (Å) | 79.2, 107.9 | 79.2, 107.9 |
| Resolution (Å) | 42.4-2.01 (2.12-2.01) | 42.4-2.01 (2.12-2.01) |
| Rsym | 0.037 (0.118) | 0.093 (0.403) |
| I /σ | 23.7 (10.9) | 18.9 (7.1) |
| Completeness (%) | 99.6 (98.2) | 100.0 (100.0) |
| Redundancy | 5.1 (5.1) | 7.3 (7.2) |
| Refinement | ||
| Resolution (Å) | 31.9-2.01 | 39.6-2.01 |
| No. of reflections | 13,579 | 13,953 |
| Rwork/Rfree | 0.175/0.213 | 0.170/0.207 |
| No. of atoms | ||
| Protein | 1,296 | 1,296 |
| Ligand/ion | 104 | 104 |
| Water | 171 | 166 |
| B-factors (Å2) | ||
| Protein | 19.0 | 19.3 |
| Ligands | 16.2 (RAB1) | 27.0 (RAB1) |
| 17.0 (NADPH) | 15.2 (NADPH) | |
| Water | 32.2 | 31.4 |
| RMS deviations | ||
| Bond lengths (Å) | 0.005 | 0.005 |
| Bond angles (°) | 1.034 | 1.018 |
a
Values in parentheses are for the highest-resolution shell. RMS, root mean square.