TABLE 1.
Statistics for x-ray structure determination
| Beam line | 19ID | 23ID-B |
|---|---|---|
| Wavelength | 0.9794 Å | 0.9792 Å |
| Detector | ADSC Q315 | MAR300 |
| Cell a, b, c | 42.91, 121.52, 66.28 Å | 50.98, 56.57, 99.37 Å |
| Resolution (outer shell) | 40.00-2.30 (2.38-2.30) Å | 50.00-2.00 (2.07-2.00) Å |
| Rsym | 8.2 (48.9)% | 6.7 (43.5)% |
| I/σ (I) | 30.3 (2.6)% | 36.6 (1.4)% |
| Completeness | 99.6 (96.8)% | 94.8 (62.5)% |
| Redundancy | 6.7 (5.1) | 6.4 (2.7) |
| Refinement resolution | 2.00 Å | |
| No. of HKLs | 18229 | |
| Rwork (Rfree) | 22.2 (26.9)% | |
| No. of atoms | 1561 | |
| (Polypeptide) | 1513 | |
| (Water) | 48 | |
| B-factors | 41.2 Å2 | |
| (Polypeptide) | 41.2 | |
| (Water) | 43.0 | |
| Root mean square deviation from ideal | ||
| Bond lengths [Å] | 0.017 | |
| Bond angles [°] | 1.4 | |
| Φ-Ψ plot within | 99.5% | |
| preferred regionsa | ||
a
Contour boundaries defined by 98% of reference conformers (50). There were no outliers.