Table 2. Crystallographic parameters and data-collection statistics.
Values in parentheses are for the outer resolution shell.
| Crystal | UgdG | SeMet-UgdG |
|---|---|---|
| ESRF beamline | ID23-1 | ID14-3 |
| Wavelength (Å) | 1.074 | 0.931 |
| Resolution (Å) | 45.98–2.40 (2.53–2.40) | 48.76–3.40 (3.52–3.40) |
| Space group | P622 | P43212 |
| Unit-cell parameters (Å) | a = b = 167.4, c = 84.4 | a = b = 109.0, c = 175.8 |
| No. of reflections | 335219 (48456) | 197981 (12797) |
| No. of unique reflections | 27740 (3957) | 15086 (1444) |
| Redundancy | 12.1 (12.2) | 13.1 (13.5) |
| I/σ(I) | 5.2 (1.7) | 25.1 (3.78) |
| Rp.i.m.† | 0.029 (0.129) | 0.023 (0.204) |
| Rr.i.m. = Rmeas‡ | 0.102 (0.460) | 0.085 (0.763) |
| Rmerge§ | 0.098 (0.441) | 0.082 (0.729) |
| Ranom¶ | N/A | 0.036 |
| Completeness (%) | 100.0 (100.0) | 99.2 (99.5) |
| Mosaicity (°) | 0.28 | 0.65 |
| VM (Å3 Da−1) | 3.62 | 2.65 |
| Solvent content (%) | 0.66 | 0.53 |
| No. of molecules in ASU | 1 | 2 |
| Wilson B (Å2) | 44.4 | 85.0 |
R
p.i.m. = 
, where N is the data redundancy, I(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections. It is an indicator of the precision of the final merged and averaged data set (Weiss, 2001 ▶).
R
r.i.m. = R
meas = 
, where N is the data redundancy, I(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections. It is an indicator of the average spread of the individual measurements (Weiss, 2001 ▶).
R
merge = 
, where I(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections.
R
anom = 
expresses the magnitude of the anomalous signal.