Table 1. Statistics of diffraction data collection.
Values in parentheses are for the outermost shell.
| Native | Hg derivative | GDP–mannose complex | |
|---|---|---|---|
| X-ray source | ESRF ID14-EH3 | ESRF ID14-EH3 | ESRF ID14-EH1 |
| Wavelength (Å) | 0.931 | 0.931 | 0.934 |
| Temperature (K) | 100.0 | 100.0 | 100.0 |
| Space group | P6522 | P6522 | P6522 |
| Unit-cell parameters (Å) | a = b = 108.9, c = 311.7 | a = b = 108.7, c = 311.7 | a = b = 109.0, c = 313.4 |
| Solvent content (%) | 60.4 | 60.4 | 60.4 |
| Resolution range (Å) | 77.8–2.20 (2.32–2.20) | 80.6–3.05 (3.21–3.05) | 90.5–2.80 (2.95–2.80) |
| No. of reflections (total/unique) | 1723540/56613 (147932/8094) | 287757/21781 (41572/3088) | 385577/27781 (56168/3948) |
| Multiplicity | 30.4 (18.3) | 13.2 (13.5) | 13.9 (14.2) |
| Completeness (%) | 100 (100) | 100 (100) | 99.7 (99.0) |
| Rmerge† | 0.068 (0.604) | 0.095 (0.417) | 0.061 (0.311) |
| Rr.i.m.‡ | 0.069 (0.634) | 0.104 (0.446) | 0.065 (0.334) |
| Rp.i.m.§ | 0.012 (0.147) | 0.028 (0.121) | 0.017 (0.087) |
| I/σ(I) | 7.9 (1.2) | 7.1 (1.8) | 10.7 (2.4) |
| Mean(I)/sd(I) | 34.9 (5.2) | 26.3 (5.6) | 28.7 (10.7) |
| Anomalous completeness (%) | 100 (100) | ||
| Anomalous multiplicity | 7.2 (7.1) | ||
| No. of derivative sites | 2 | ||
| Phasing power (iso/anom) | 0.997/0.904 | ||
| RCullis (iso/anom) | 0.836/0.854 | ||
| Figure of merit (acentric/centric) | 0.141/0.183 |
R
merge = 
, where I
i(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections.
R
r.i.m. = 
, where I
i(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections.
R
p.i.m. = 
, where I
i(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity of multiple observations of symmetry-related reflections.