Table 1. Data Collection, Refinement and Structure Validation Statistics.
| Data collection | |
| Space group | P1 |
| Cell dimensions | |
| a, b, c (Å) | 42.97, 48.29, 67.43 |
| alpha, beta, gamma (°) | 108.07, 92.86, 111.83 |
| Resolution (Å) | 19.8 – 2.2 (2.3 – 2.2) |
| Rmerge (%) | 5.9 (20.7) |
| I/sigma(I) | 9.2 (3.7) |
| Completeness (%) | 89.2 (49.0) |
| Redundancy | 3.4 (1.4) |
| Refinement | |
| Resolution (Å) | 19.8 – 2.2 (2.3- 2.2) |
| No. reflections | 21267 (1063) |
| Rwork/Rfree (%) | 18.5 (25.5)/18.2 (24.2) |
| No. atoms | |
| Protein | 3746 |
| Water | 311 |
| B-factors | |
| Protein | 15.6 |
| Water | 22.3 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.042 |
| MOLPROBITY validation | |
| Poor rotamers | 0.97% (Goal: <1%) |
| Ramachandran outliers | 0% (Goal: <0.2%) |
| Ramachandran favored | 98.9% (Goal: >98%) |
| Cβ deviations >0.25 Å | 0 (Goal: 0) |
| Residues with bad bonds: | 0% (Goal: 0%) |
| Residues with bad angles: | 0% (Goal: <0.1%) |