TABLE 2.
Crystallographic data collection and refinement statistics
r.m.s.d., root mean square deviation. Values in parentheses are for the highest-resolution shell.
| Data set | WT-DFJ-EG | D172A/E217A-LNFP II |
|---|---|---|
| Data collection | ||
| Protein Data Bank code | 3UES | 3UET |
| Beamline | NW12A | NW12A |
| Space group | P212121 | P212121 |
| Unit cell (Å) | a = 64.0, b = 120.6, c = 142.5 | a = 82.6, b = 106.0, c = 120.7 |
| Matthews coefficient (Å3/Da) | 2.59 | 2.49 |
| Solvent content (%) | 52.5 | 50.6 |
| Resolution (Å) | 50.00-1.60 (1.66-1.60) | 50.00-2.10 (2.14-2.10) |
| Total reflections | 1,029,177 | 358,658 |
| Unique reflections | 146,170 | 60,403 |
| Completeness (%) | 99.9 (100.0) | 96.4 (95.4) |
| Redundancy | 7.0 (6.7) | 5.9 (5.2) |
| Mean I/σ(I) | 36.2 (4.1) | 16.6 (2.6) |
| Rsym (%) | 5.9 (33.5) | 10.4 (47.4) |
| Refinement | ||
| Resolution (Å) | 25.91-1.60 | 32.05-2.10 |
| No. of reflections | 138,464 | 57,112 |
| R-factor/Rfree (%) | 16.0/19.1 | 17.3/22.3 |
| No. of atoms | 8,320 | 7,683 |
| r.m.s.d. from ideal values | ||
| Bond lengths (Å) | 0.029 | 0.020 |
| Bond angles (°) | 2.561 | 1.987 |
| Ramachandran plot (%) | ||
| Favored | 98.0 | 97.1 |
| Allowed | 1.8 | 2.7 |
| Outlier | 0.2 | 0.2 |