Table 1.
Crystal information, data collection and refinement statistics
| Resolution (Å)a | 53.58-2.8 (2.95-2.80) |
| Space Group | P21 |
| Cell Dimensions: | |
| a, b, c (Å) | 64.2 66.8 66.5 |
| β (°) | 110.2 |
| No. of molecules per asymmetric unit | 1 |
| I/sigma-I | 6.6 (2.3) |
| Completeness (%) | 77.0 (81.3) |
| No. of reflections | 23,937 (3,562) |
| Unique reflections | 10,113 (1,527) |
| Rsym (%)b | 11.1 (33.5) |
| Structure refinement | |
| R work c | 0.21 |
| R free d | 0.27 |
| R.m.s. deviationse | |
| Bond-lengths (Å) | 0.013 |
| Bond-angles (°) | 1.66 |
| Ramachandran plot | |
| Most favored regions (%) | 96 |
| Additional allowed regions (%) | 4 |
| Average B-factors (Å2) | |
| Main chain | 27.54 |
| Side chain | 29.21 |
| Water | 8.19 |
a
Numbers in parentheses refer to the outermost (highest) resolution shell.
b
Rsym = Σ|I -〈I〉 /Σ(I), where I is the observed intensity and 〈I〉 is the weighted mean of the reflection intensity.
c
Rwork = Σ∥Fo| -Fc∥ / Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
d
Rfree was calculated as Rwork, but with 5% of the amplitudes chosen randomly and omitted from the start of refinement.
e
R.m.s. deviations are deviations from ideal geometry.