TABLE 1.
Data collection and refinement of Arn-His
| Arn-His (native) | Arn-His (Pt) | |
|---|---|---|
| Data collection | ||
| Space group | H32 | H32 |
| Unit cell a, b, c (Å) | 81.96, 81.96, 149.42 | 81.79, 81.79, 149.84 |
| Wavelength (Å) | 0.97622 | 1.0716 (peak) |
| Resolution range (Å) | 23.66–1.90 (1.97–1.90)a | 40.89–1.93 (2.00–1.93)a |
| Number of reflections | ||
| Observed | 118,227 | 148,891 |
| Unique | 15,419 | 14,531 |
| Completeness (%) | 99.4 (100.0) | 98.0 (82.6) |
| Rmerge (%) | 4.1 (47.8) | 4.4 (46.6) |
| I/σ (I) | 45.07 (6.15) | 50.34 (2.76) |
| Refinement | ||
| Rwork (%) | 20.8 | |
| Rfree (%) | 23.2 | |
| Geometry deviations | ||
| Bond length (Å) | 0.0183 | |
| Bond angles (°) | 1.7674 | |
| Ramachandran plot (%)b | ||
| Most favored | 93.3 | |
| Additionaly allowed | 6.7 | |
| Average B (Å2)/no. of atoms | ||
| Protein | 38.33/828 | |
| Water | 55.97/155 | |
a Numbers in parentheses are for the highest resolution shells.
b The stereochemistry of the models was validated with PROCHECK.