Table 1.
Data collection, phasing and refinement
| Data collection | Inflection point | Peak | High-E remote |
|---|---|---|---|
| Space group (molecules/a.s.u.) | P21 (2) | ||
| a (Å) | 49.9 | ||
| b (Å) | 64.2 | ||
| c (Å) | 74.6 | ||
| β (deg) | 106.2 | ||
| Stationa | 14.2 | ||
| Wavelength (Å) | 0.9781 | 0.9776 | 0.9649 |
| f′, f″ | −10.3, 3.5 | −7.2, 6.1 | −1.8, 3.5 |
| Resolution range (Å) | 47.7–2.2 | 47.8–2.2 | 47.8–2.2 |
| Last shell (Å) | (2.32–2.20) | (2.32–2.20) | (2.32–2.20) |
| Rmergeb: overall (last shell) | 0.051 (0.219) | 0.056 (0.192) | 0.043 (0.225) |
| Observations: overall (last shell) | 168716 (23196) | 169779 (23035) | 85026 (12164) |
| Unique reflections: overall (last shell) | 22395 (3177) | 22459 (3133) | 22530 (3259) |
| Mean (I)/s.d. (I): overall (last shell) | 27.5 (7.9) | 25.9 (8.4) | 21.2 (5.8) |
| Completeness: overall (last shell) | 97.7 (95.2) | 97.4 (93.7) | 98.0 (97.3) |
| Multiplicity: overall (last shell) | 7.5 (7.3) | 7.6 (7.4) | 3.8 (3.7) |
| Anomalous completeness | 97.8 (95.2) | 97.4 (93.6) | 96.8 (93.0) |
| Anomalous multiplicity | 3.9 (3.7) | 3.9 (3.7) | 1.9 (1.8) |
| Phasing | |||
| Number of selenium atom sites | 15 | ||
| Resolution range (Å) | 30.0–2.2 | ||
| Figure of merit | 0.64 | ||
| Structure refinement | |||
| Resolution range (last shell) (Å) | 47.8–2.2 (2.32–2.20) | ||
| R-factor (last shell) (%) | 22.8 (24.9) | ||
| Rfree (last shell) (%) c | 26.7 (33.0) | ||
| Total number of | |||
| Nonhydrogen atoms | 4164 | ||
| Protein atoms | 3943 | ||
| Water molecules | 221 | ||
| r.m.s.d.d | |||
| Bond length (Å) | 0.010 | ||
| Bond angle (deg) | 1.1 | ||
| Main chain B-factors (Å2) | 0.8 | ||
| Side chain B-factors (Å2) | 2.0 | ||
| Wilson B-factor (Å2) | 35.3 | ||
| Average B-factor protein atoms (Å2) | 36.2 | ||
| Average B-factor solvent atoms (Å2) | 36.5 | ||
| Ramachandran statisticse | |||
| Most favoured regions (%) | 96.5 | ||
| Additionally allowed regions (%) | 3.1 | ||
| Generously allowed regions (%) | 0.4 | ||
| Disallowed regions (%) | 0.0 | ||
| aBeamline designation refers to the SRS Daresbury. | |||
| bRmerge= ∑(∣I∣–∣<I>∣)/∑∣I∣. | |||
| cRfree calculated using 5% of total reflections omitted from refinement. | |||
| dr.m.s.d.=root mean square deviations from ideal bond lengths/angles with respect to (Engh and Huber, 1991), and of B-factors between bonded atoms. | |||
| eRamachandran statistics calculated using PROCHECK (CCP4, 1994). | |||