Table 1. Diffraction data and refinement statistics.
| Native | Peak | Inflection | Remote | |
|---|---|---|---|---|
| Space group | P21 | P21 | ||
| Cell dimensions | ||||
| a, Å | 41.683 | 46.072 | ||
| b, Å | 57.878 | 194.172 | ||
| c, Å | 59.575 | 60.461 | ||
| β, ° | 96.02 | 100.383 | ||
| No. of molecules, ASU | 1 | 3 | ||
| Wavelength, Å | 0.9795 | 0.9803 | 0.9804 | 0.9642 |
| Resolution range, Å | 50–2.15 | 50–2.60 | 50–2.60 | 50–2.40 |
| Total reflections | 53,596* | 170,485† | 176,691† | 149,352† |
| Unique reflections | 14,606* | 32,694† | 32,966† | 40,453† |
| Completeness‡, % | 96.9 (82.8) | 99.8 (99.6) | 99.7 (98.4) | 96.3 (76.5) |
| Rsym(I), % | 7 | 9.7 | 9.1 | 7.8 |
| I/σI‡ | 15.0 (2.4) | 17.4 (2.4) | 16.6 (2.0) | 11.4 (1.0) |
| Refinement (single-molecule form) | ||||
| Resolution range, Å | 50–2.15 | |||
| Rwork, % | 20.1 | |||
| Rfree, % | 26.3 | |||
| No. reflections total/Rfree | 12,315/744 | |||
| 2,428/331/2,75 | ||||
| No. atoms, protein/solvent (H2O)/total | 9 | |||
| β factors Å2, | 29.7/48.6/32.0 | |||
| protein/solvent (H2O)/total | ||||
| rms deviation for bond length, Å/bond angle, ° | 0.009/1.44 |
*
Number of reflections after merging
†
Number of reflections without merging of Bijovet pairs
‡
Values in parentheses are for the outermost shell (2.23–2.15 Å)