Table 2. Summary of data collection and refinement statistics for Nek2.51, Nek7WT, Nek7WT.51 and Nek7SRS.51.
| Nek2.51 | Nek7WT | Nek7WT.51 | Nek7SRS.51 | |
|---|---|---|---|---|
| PDB code | 6SK9 | 6S76 | 6S75 | 6S73 |
| Data collection | ||||
| Space group | C 1 2 1 | P 1 21 1 | P 1 21 1 | P 1 21 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 100.02 56.89 77.94 | 50.25 168.06 83.44 | 50.41 168.97 84.56 | 49.42, 169.08, 83.73 |
| α, β, γ (°) | 90.00 132.42 90.00 | 90.00 90.00 90.00 | 90.00 90.03 90.00 | 90.00, 92.81, 90.00 |
| Wavelength (Å) | 0.9795 | 0.9763 | 0.9686 | 0.9795 |
| Resolution (Å) | 30.63–2.0 (2.11–2.0) | 74.74–3.38 (3.56–3.38) | 75.62–3.30 (3.42–3.30) | 83.63–3.5 (3.72–3.5) |
| Rmerge | 0.087 (0.588) | 0.101 (0.347) | 0.078 (0.390) | 0.176 (0.606) |
| I/σI | 8.5 (2.3) | 6.5 (2.7) | 15.3 (5.4) | 4.9 (2.1) |
| CC1/2 | 0.997 (0.679) | 0.986 (0.0.903) | 0.999 (0.983) | 0.975 (0.645) |
| Completeness (%) | 99.3 (99.9) | 99.45 (99.32) | 96.44 (79.81) | 99.1 (99.30) |
| Redundancy | 3.6 (3.7) | 3.3 (3.5) | 6.6 (6.9) | 3.0 (3.0) |
| No. of unique reflections measured | 21 992 | 19 383 | 21 271 | 17 292 |
| Refinement | ||||
| Resolution (Å) | 30.63–2.0 | 74.74–3.38 | 75.62–3.30 | 83.63–3.50 |
| No. reflections | 20 716 | 19 281 | 20 549 | 17 166 |
| Rwork/Rfree | 0.188/0.220 | 0.262/0.286 | 0.260/0.317 | 0.235/0.271 |
| No. atoms | ||||
| Protein | 1878 | 7390 | 7615 | 7553 |
| Ligand | 40 | 7 | 102 | 102 |
| Water | 91 | — | — | — |
| B-factors (Å2) | ||||
| Protein | 49.4 | 92.26 | 49.31 | 71.3 |
| Ligand | 55.7 | 96.02 | 57.61 | 85.63 |
| Water | 52.2 | — | — | — |
| r.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.002 | 0.003 | 0.002 |
| Bond angles (°) | 1.03 | 0.570 | 0.552 | 0.482 |
| Ramachandran plot | ||||
| Outliers (%) | 0.00 | 0.19 | 0.29 | 0.19 |
| Allowed (%) | 1.30 | 9.14 | 7.63 | 4.33 |
| Favoured (%) | 98.70 | 90.66 | 92.08 | 95.48 |