Table I. Data collection and refinement statistics.
| Se-Met λ1 | Se-Met λ2 | Se-Met λ3 | Native | |
|---|---|---|---|---|
| Diffraction data statistics | ||||
| Resolution (Å) | 30–1.8 | 30–1.8 | 30–1.8 | 20–1.55 |
| Wavelength (Å) | 0.979 | 0.979 | 0.8855 | 1.00 and 1.54 |
| Unique reflections | 46 340 | 46 347 | 46 342 | 37 674 |
| Redundancy | 2.6 | 2.6 | 2.6 | 2 3.1 |
| Completeness (%) | 99.7 (98.1) | 99.7 (98.2) | 99.7 (97) | 99.3 (98.2) |
| Rmerge(%)a | 7 (13.2) | |||
| Rsym (%)b | 3.7 (27.7) | 3.5 (25.2) | 4.1 (29.2) | |
| <I>/<σ(I)> | 22.4 (3.9) | 22.4 (3.7) | 21.4 (2.0) | 15.6 (4.4) |
| No. of sites | 7 | |||
| Refinement statistics | ||||
| Resolution range (Å) | 20–1.55 | |||
| Total no. of non-hydrogen atoms | 1903 | |||
| Water molecules | 191 | |||
| R-factor (%) | 23.2 | |||
| Free R-factor (%)c | 25.5 | |||
| Average B-factor (Å2) | 20.4 | |||
| R.m.s.d. bond lengths (Å) | 0.002 | |||
| R.m.s.d. bond angles (°) | 0.98 | |||
Values in parentheses concern the highest resolution shell.
aRmerge = (Σ|I – <I>|/ΣI), where I is the observed intensity and <I> is the average intensity of equivalent reflections in the various data sets.
bRsym = (Σ|I – <I>|/ΣI), where I is the observed intensity and <I> is the average intensity of symmetry-related reflections.
cRfree, crystallographic R-factor for 8% of reflections set aside during the refinement (Brünger, 1992).