Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| XepA (form I) | XepA (Tb derivative) | XepA (form II) | YomS | SeMet-YomS | |
|---|---|---|---|---|---|
| Data collection | |||||
| Beamline | I03, DLS | I04, DLS | I24, DLS | I04, DLS | P13, EMBL/DESY |
| Space group | P212121 | P212121 | P212121 | C2 | C2 |
| Unit-cell parameters | |||||
| a (Å) | 85.81 | 91.34 | 90.61 | 107.00 | 107.83 |
| b (Å) | 106.47 | 126.62 | 126.03 | 52.16 | 49.57 |
| c (Å) | 158.84 | 152.02 | 151.46 | 106.74 | 100.88 |
| β (°) | 90 | 90 | 90 | 95.97 | 92.31 |
| Wavelength (Å) | 0.9795 | 1.649 | 0.9772 | 0.9795 | 0.9795 |
| Resolution (Å) | 29.8–2.12 (2.16–2.12) | 30–2.50 (2.56–2.50) | 96.9–1.88 (2.07–1.88) | 53.08–1.33 (1.36–1.33) | 48.33–2.00 (2.05–2.00) |
| No. of observations | 834395 (46330) | 1040740 (41768) | 1118622 (33451) | 662174 (49107) | 490568 (33696) |
| R merge | 0.148 (2.07) | 0.156 (2.60)† | 0.080 (0.79) | 0.088 (1.40) | 0.098 (0.341)† |
| R p.i.m. | 0.049 (0.676) | 0.053 (1.30)† | 0.024 (0.319) | 0.044 (0.693) | 0.040 (0.141)† |
| 〈I/σ(I)〉 | 11.0 (1.2) | 14.1 (0.8) | 17.2 (1.8) | 9.8 (1.1) | 19.1 (7.4) |
| CC1/2 | 0.998 (0.513) | 0.999 (0.354) | 0.998 (0.683) | 0.998 (0.498) | 0.998 (0.981) |
| Completeness | 1.000 (1.000) | 0.999 (0.997)‡ | 0.771 (0.213)/0.922 (0.616)§ | 0.999 (1.000) | 0.999 (0.985)† |
| Multiplicity | 10.0 (10.2) | 16.9 (9.3)‡ | 11.2 (6.7) | 4.9 (5.0) | 13.5 (12.8) |
| No. of heavy atoms | 5 Tb | 5 Se | |||
| Refinement | |||||
| R work/R free | 0.173/0.221 | 0.172/0.212 | 0.154/0.178 | ||
| No. of atoms | 10657 | 10842 | 4310 | ||
| Ligands | 6 glycerols | 11 glycerols, 22 acetates | None | ||
| No. of waters | 861 | 1026 | 851 | ||
| R.m.s.d., bonds (Å) | 0.013 | 0.007 | 0.016 | ||
| R.m.s.d., angles (°) | 1.68 | 1.43 | 1.90 | ||
| Ramachandran plot | |||||
| Favoured (%) | 98.1 | 97.1 | 98.7 | ||
| Allowed (%) | 100 | 99.2 | 99.2 | ||
†
R merge within (I +/I −).
‡
Anomalous completeness.
§
Ellipsoidal/spherical completeness.