Table 3.
Data collection and refinement statistics
| Data collection statistics | |
| Wavelength (Å) | 1.239 |
| Space group | P21212 |
| Cell (Å) | a=76.76, b=92.07, c=46.31 |
| No. of molecules per asuc | 1 |
| Resolution (Å) | 36.42–1.50 |
| Mosaicity (deg) | 0.34 |
| No. of observations | 321 494 |
| No. of unique reflections | 50 551 |
| Redundancy | 6.3 (3.3) |
| Rmerge (%) | 7.7 (45.6) |
| Mean I/σI | 11.1 (2.1) |
| Completeness (%) | 94.7 (64.6) |
| Refinement statistics | |
| Resolution range (Å) | 36.0–1.50 |
| Rcryst a | 17.9 |
| Rfree b | 19.9 |
| R.m.s.d. bond distance (Å) | 0.009 |
| R.m.s.d. bond angle (deg) | 1.211 |
| Total no. of non-H atoms in asuc | 2728 |
| No. of solvent molecules | 333 |
| Avg. peptide B-value (Å2) | 18.1 |
| Avg. protein B-value (Å2) | 16.9 |
| Avg. solvent B-value (Å2) | 30.2 |
| Numbers in parentheses refer to statistics for outer resolution shell (1.55–1.50 Å). | |
| aRcryst=∑∣Fo−Fc∣/∑∣Fc∣, where Fo and Fc are observed and calculated structure factors, respectively. | |
| bRfree is the R factor calculated from 5% of the reflections not included in refinement. No σ-cutoff of the data was used. | |
| casu, asymmetric unit. | |