Table 1.
Data collection and refinement statistics
| Space group: P4322 | (a=b=96.0 Å, c=140.2 Å; 2 molecules in each asymmetric unit) | ||
|---|---|---|---|
| Wavelength (Å) | 0.9840 (remote) | 0.9793 (edge) | 0.9790 (peak) |
| Resolution (Å)a | 20–2.1 (2.14–2.1) | 20–2.1 (2.14–2.1) | 20–2.1 (2.14–2.1) |
| Completeness (%)a | 95.0 (97.7) | 95.0 (98.1) | 95.0 (97.7) |
| Redundancy | 5.5 | 5.6 | 5.3 |
| Rmerge (%)a,b | 6.9 (48.1) | 7.5 (50.8) | 7.5 (48.8) |
| I/σ(I) | 22.2 (2.5) | 20.9 (2.2) | 20.0 (2.1) |
| SOLVE (15–3.0 Å) | Figure-of-merit=0.403 | ||
| Refinement | |||
| Resolution (Å) | 20–2.1 | ||
| Reflections work set | 33081 | ||
| Reflections test set | 3678 | ||
| Atoms refined | 3144 (292 water) | ||
| R (Rfree) (%)c | 23.6 (27.8) | ||
| R.m.s.d. in bonds (Å) | 0.008 | ||
| R.m.s.d. in angles (deg) | 1.45 | ||
| Mean B values (Å) |
54.1 |
|
|
| aData in the highest resolution shell are shown in parentheses. | |||
| bRmerge=∑h∑i ∣Ihi−〈Ih〉∣/∑〈Ih〉, where Ihi is the intensity of the ith observation of reflection h, and 〈Ih〉 is the average intensity of redundant measurements of the h reflections. | |||
| cR-value=∑∣∣Fo∣−∣Fc∣∣/∑∣Fo∣, where Fo and Fc are the observed and calculated structure-factor amplitudes. Rfree is monitored with 3678 reflections excluded from refinement. | |||