Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| SeMet NLPPya | ||||
|---|---|---|---|---|
| NLPPya | Peak | Inflection | High-energy remote | |
| Wavelength (Å) | 1.0052 | 0.97644 | 0.97936 | 0.96862 |
| Resolution (Å) | 20–1.35 (1.45–1.35) | 15–2.1 (2.2–2.1) | ||
| Space group | C222 | P43212 | ||
| Unit-cell parameters (Å) | a = 69.6, b = 140.9, c = 49.6 | a = b = 53.1, c = 175.3 | ||
| VM (Å3 Da−1) | 2.53 | 2.60 | ||
| Solvent content (%) | 51.5 | 52.3 | ||
| Unique reflections | 53077 (10317) | 27873 (3624) | ||
| Average redundancy | 3.8 (3.1) | 7.1 (7.0) | 5.2 (5.1) | 5.2 (5.1) |
| 〈I/σ(I)〉 | 16.9 (4.2) | 15.2 (6.0) | 12.7 (3.8) | 14.5 (5.3) |
| Completeness (%) | 98.3 (92.1) | 99.5 (99.0) | 99.5 (99.0) | 99.5 (99.0) |
| Wilson B factor (Å2) | 16.6 | 38.5 | 36.8 | 38.2 |
| Rmerge† (%) | 5.0 (28.1) | 8.4 (36.1) | 8.3 (37.7) | 7.2 (33.8) |
†
, where Ii(hkl) is the scaled observed intensity of the ith symmetry-related observation of reflection hkl and 〈I(hkl)〉 is the mean value.