Table 1.
Crystallographic data collection and refinement statistics
| G172D Crystal | |
|---|---|
| Resolution (Å)a | 48.1–2.1 (2.16–2.10) |
| Space Group | P1 |
| Cell Dimensions: | |
| a, b, c (Å) | 45.8 50.6 61.2 |
| α, β, γ (°) | 86.3 91.0 107.8 |
| No. of molecules per asymmetric unit | 2 |
| I/sigma-I | 14.2 (9.5) |
| Completeness (%) | 90.0 (90.3) |
| No. of reflections | 103,797 (8,672) |
| Unique reflections | 27,448 (2,257) |
| Rsym (%)b | 5.2 (9.8) |
| Structure refinement | |
| Rworkc | 0.1920 |
| Rfreed | 0.2568 |
| R.m.s. deviationse | |
| Bond-lengths (Å) | 0.0165 |
| Bond-angles (°) | 1.7604 |
| Ramachandran plot | |
| Most favored regions (%) | 96.7 |
| Additional allowed regions (%) | 3.3 |
| Average B-factors (Å2) | |
| Main chain | 18.6 |
| Side chain | 21.5 |
| Water | 24.3 |
a
Numbers in parenthesis refer to the outermost resolution bin.
b
Rsym = ΣhΣi|Ihi−Ih|/ΣhΣiIhi for the intensity (I) of i observation of reflection h.
c
Rwork = Σ|Fobs − Fcalc|/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respective.
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.