TABLE 1.
Data collection and refinement statistics
| SeleniumMet-labeled |
Native | |||
|---|---|---|---|---|
| Peak | Edge | Remote | ||
| X-ray source | PF BL5A | SPring8 BL41XU | ||
| Wavelength (Å) | 0.97915 | 0.97931 | 0.96411 | 1.00000 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| a (Å) | 61.1 | 61.1 | 61.2 | 60.4 |
| b (Å) | 77.7 | 77.7 | 77.8 | 72.2 |
| c (Å) | 111.9 | 112.0 | 112.1 | 118.9 |
| Resolution (Å) | 50.0-3.0 | 50.0-3.0 | 50.0-3.0 | 50.0-2.4 |
| No. observations | 72,749 | 72,617 | 69,369 | 137,001 |
| No. uniques | 10,948 | 10,965 | 10,976 | 20,590 |
| Rmerge (%)a,b | 8.8 (22.4) | 6.7 (19.3) | 6.3 (19.1) | 4.8 (23.4) |
| Completeness (%)a | 97.7 (82.1) | 96.6 (75.3) | 96.5 (75.1) | 97.7 (86.0) |
| I/σ(I)a | 14.7 (4.9) | 13.0 (3.8) | 13.2 (4.0) | 16.3 (6.0) |
| Rwork/Rfree (%)c | 23.4/26.6 | |||
| R.M.S. deviation | ||||
| Bond length (Å) | 0.016 | |||
| Bond angle (°) | 1.500 | |||
| Ramachandran plot | ||||
| Most favored (%) | 91.1 | |||
| Additional allowed (%) | 8.5 | |||
| Disallowed (%) | 0 | |||
| No. nonhydrogen atom | 2,698 | |||
a Values in parentheses are for the highest resolution shell. The resolution ranges of the outer shells are 3.24–3.0 Å for native data and 2.49–2.40 Å for selenium derivative data.
bRmerge = Σ| I − 〈I〉|/Σ I; calculated for all data.
c Rwork and Rfree = Σ‖Fo | − | Fc ‖/Σ|Fo|, where the free reflections (5% of the total used) were held aside for Rfree throughout refinement.