TABLE 1.
Data collection and refinement statistics
Statistics for the highest resolution shell are shown in parentheses. r.m.s.d., root mean square deviation.
| WT | D261N | |
|---|---|---|
| Resolution (Å) | 50–2.2 (2.24–2.2) | 50–2.2 (2.24–2.2) |
| Space group | P43212 | P43212 |
| Unit cell dimensions | a = b = 121.7, c = 242.8Å; α = γ = β = 90° | a = b = 121.5, c = 242.9Å; α = γ = β = 90° |
| Total reflections | 914,456 | 990,372 |
| Unique reflections | 88,156 | 93,226 |
| Multiplicity | 10.4 (7.4) | 10.6 (7.3) |
| Completeness (%) | 95.00 (65.30) | 99.50 (94.70) |
| I/σ(I) | 15.44 (1.73) | 20.62 (1.48) |
| Rsym | 0.117 (0.612) | 0.101 (0.649) |
| R-factor | 0.1635 | 0.1895 |
| Rfree | 0.2116 | 0.2244 |
| Number of atoms | 12,343 | 12,031 |
| Protein residues | 1481 | 1487 |
| Water molecules | 843 | 485 |
| r.m.s.d. from ideal geometry | ||
| Bond lengths (Å) | 0.005 | 0.007 |
| Angles | 0.95° | 0.95° |
| Ramachandran plot | ||
| Favored (%) | 97 | 97 |
| Outliers (%) | 0.2 | 0.2 |
| Clashscore | 10.92 | 10.75 |
| Average B-factor | 37.6 | 50.4 |