TABLE 1.
Data collection and refinement statistics
| Core fragment | Full length | H11A mutant | |
|---|---|---|---|
| Data collectiona | |||
| Space group | P65 | C2 | P65 |
| Cell dimensions | |||
| a, b, c (Å) | 136.7, 136.7, 66.8 | 127.7, 115.5, 61.3 | 91.4, 91.4, 155.9 |
| α, β, γ (°) | 90, 90, 120 | 90, 104.66, 90 | 90, 90, 120 |
| Resolution (Å)b | 20-2.0 (2.05-2.0) | 30-2.0 (2.05-2.0) | 30-2.1 (2.15-2.1) |
| Rmerge | 0.058 (0.439) | 0.076 (0.425) | 0.079 (0.446) |
| I/σI | 27.0 (3.8) | 14.3 (1.8) | 16.8 (2.4) |
| Completeness (%) | 100 (100) | 95.3 (66.3) | 99.2 (97.1) |
| Redundancy | 5.8 (5.8) | 3.0 (2.2) | 3.8 (3.5) |
| Refinement | |||
| No. reflections | 44,941 (3,396) | 53,351 (3,487) | 40,383 (3,038) |
| Rwork/Rfree | 0.170/0.209 (0.263/0.288) | 0.171/0.213 (0.243/0.273) | 0.192/0.234 (0.231/0.276) |
| No. atoms | |||
| Protein | 3,194 | 3,826 | 3,743 |
| Ligand/ion | 2 | 22 | 10 |
| Water | 483 | 698 | 330 |
| B-factors | |||
| Protein | 26.91 | 25.53 | 29.07 |
| Ligand/ion | 24.12 | 35.97 | 42.24 |
| Water | 45.23 | 41.72 | 39.30 |
| Root mean square deviations | |||
| Bond lengths (Å) | 0.012 | 0.012 | 0.012 |
| Bond angles (°) | 1.16 | 1.14 | 1.25 |
a
One crystal was used for each data set.
b
The values in parentheses are for the highest resolution shell.