Table 1.
Data collection and refinement statistics.
| Data collection | Diamond i02 |
|---|---|
| Wavelength | 0.9795 |
| Space group | I222 |
| Molecules/a.u. | 1 |
| Unit cell a, b, c (Å); | 48.81, 69.99, 71.24 |
| α=β=γ (°) | 90, 90, 90 |
| Resolution (Å)* | 49.92–1.02 (1.04–1.02) |
| Rmerge (%)† | 3.8 (28.8) |
| Rpim (%)& | 1.9 (23.1) |
| No. of reflections (measured/unique) |
242564/55708 |
| <I /σI> | 28.3 (2.8) |
| Completeness (%) | 89.4 (37) |
| Redundancy | 4.35 |
| Refinement | |
| Resolution (Å) | 49.92–1.02 |
| No. of reflections | 53080/2642 |
| (refinement/ Rfree) | |
| R / Rfree‡ | 12.10/15.00 |
| No. atoms | |
| Protein | 1093 |
| Ligand/ion | 51 |
| Water | 220 |
| R.m.s. deviations from ideal | |
| Bond lengths (Å) | 0.020 |
| Bond angles (°) | 1.98 |
| Ramachandran plot | |
| Favored (%) | 98.4 |
| Allowed (%) | 1.6 |
| PDB code | 6qaz |
*
The highest resolution shell is shown in parentheses.
†
Rmerge = ∑h∑i | Ii–〈I〉 | / ∑h∑I Ii, where Ii is the observed intensity of the i-th measurement of reflection h, and 〈I〉 is the average intensity of that reflection obtained from multiple observations.
&
Defined in Weisse et al., 2001 [59].
‡
R = ∑ ||Fo|–|Fc|| / ∑|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively, calculated for all data. Rfree was defined in Brünger, 1992 [60].