Table 2.
X-ray data collection and refinement statistics
| Parameters | Native | Bestatin | SeMet |
||
|---|---|---|---|---|---|
| Peak | Inflection | Remote | |||
| Data collection | |||||
| Space group | P3121 | P3121 | P3121 | ||
| Wavelength, Å | 0.95 | 1.00 | 0.9797 | 0.9798 | 0.9612 |
| Cell parameters | |||||
| a and b, Å | 120.44 | 120.67 | 120.88 | 120.89 | 120.90 |
| c, Å | 170.56 | 170.84 | 170.75 | 170.75 | 170.76 |
| Resolution range, Å | 20–1.65 (1.68–1.65) | 20–2.30 (2.38–2.3) | 20–2.25 (2.33–2.25) | 20–2.25 (2.33–2.25) | 20–2.25 (2.33–2.25) |
| Rsym, % | 5.2 (42.3) | 6.8 (36.3) | 7.8 (25.8) | 6.9 (13.9) | 6.4 (12.4) |
| I/σ(I) | 13.5 (1.9) | 13 (6.1) | 17.8 (11.8) | 18.7 (12.8) | 19.5 (14.5) |
| Completeness, % | 95.5 (89.2) | 100 (100) | 97.7 (98.6) | 97.7 (98.6) | 97.6 (98.6) |
| Redundancy | 3.2 (2.8) | 8.4 (8.4) | 7.0 (7.0) | 7.0 (7.0) | 7.0 (6.9) |
| Refinement | |||||
| No. of reflections | 141,770 | 61,131 | |||
| Rwork/Rfree, % | 16.1/18.5 | 15.2/19.9 | |||
| rms deviations | |||||
| Bond lengths, Å | 0.01 | 0.02 | |||
| Bond angles, ° | 1.2 | 1.6 | |||
Values in parentheses are for the highest resolution shell.