Table 1. Data-collection and processing statistics.
Values in parentheses are for the highest resolution shell.
| SeMet | ||||
|---|---|---|---|---|
| Native | Peak | Remote | Inflection | |
| X-ray source | ESRF ID23-2 | ESRF BM14 | ||
| Detector | MAR225 CCD | MAR225 CCD | ||
| Space group | P6122 or P6522 | P6122 or P6522 | ||
| Unit-cell parameters (Å) | a = b = 56.9, c = 187.9 | a = b = 57.2, c = 188.6 | ||
| Wavelength (Å) | 0.873 | 0.978 | 0.900 | 0.979 |
| Energy (eV) | 14208 | 12679 | 13776 | 12670 |
| Oscillation angle (°) | 1 | 0.5 | 0.5 | 0.5 |
| No. of frames | 60 | 720 | 420 | 360 |
| Resolution (Å) | 40–2.75 (2.82–2.75) | 25–3.0 (3.16–3.00) | 25–3.2 (3.37–3.20) | 25–3.2 (3.36–3.19) |
| Unique reflections | 5164 (367) | 4089 (567) | 3427 (478) | 3464 (475) |
| Completeness (%) | 99.6 (99.4) | 99.7 (100.0) | 99.7 (99.9) | 99.7 (100.0) |
| Redundancy | 6.2 (5.4) | 39.3 (41.1) | 22.9 (24.2) | 19.5 (20.5) |
| Rmerge† | 0.128 (0.769) | 0.188 (1.158) | 0.185 (0.940) | 0.187 (0.966) |
| Rmeas‡ | 0.140 (0.853) | 0.196 (1.181) | 0.193 (0.972) | 0.197 (1.002) |
| Rp.i.m.§ | 0.055 (0.360) | 0.031 (0.183) | 0.040 (0.196) | 0.044 (0.220) |
| Average I/σ(I) | 10.2 (2.2) | 26.3 (4.9) | 20.3 (4.4) | 19.1 (3.8) |
| Reflections with average I/σ(I) ≥ 2 (%) | 79.3 (44.7) | 80.7 (52.8) | 78.1 (48.1) | 75.1 (46.6) |
| d′′/σ¶ | — | 6.1/1.4 | 2.7/1.0 | 3.1/1.1 |
R
merge = 
.
R
meas is the redundancy-independent merging R factor, also known as R
r.i.m. (Diederichs & Karplus, 1997 ▶; Weiss & Hilgenfeld, 1997 ▶; Weiss et al., 1998 ▶). R
meas = 
, where N is the number of times a given reflection has been observed.
R
p.i.m. is the precision-indicating merging R factor (Weiss & Hilgenfeld, 1997 ▶; Weiss et al., 1998 ▶). R
p.i.m. = 
.
As calculated using SHELXC (Sheldrick, 2008 ▶). The values shown were calculated using data in the resolution ranges 25–8.0 and 4.0–3.8 Å, respectively.