Table 1. Data-collection and refinement statistics for NmSacA.
Values in parentheses are for the highest resolution shell.
| Structure | No substrate | With UDP-GlcNAc |
|---|---|---|
| PDB code | 6vlb | 6vlc |
| Data-collection statistics | ||
| X-ray source | Beamline 7-1, SSRL | Beamline 7-1, SSRL |
| Wavelength (Å) | 1.12709 | 1.03317 |
| Temperature (K) | 100 | 100 |
| Detector | ADSC Q315 | ADSC Q315 |
| Crystal-to-detector distance (mm) | 200 | 300 |
| Rotation range per image (°) | 0.2 | 0.2 |
| Exposure time per image (s) | 10 | 7 |
| Space group | C2 | C2221 |
| a, b, c (Å) | 211.55, 49.51, 81.22 | 124.88, 129.74, 213.39 |
| α, β, γ (°) | 90, 90.3, 90 | 90, 90, 90 |
| Resolution (Å) | 105.76–1.85 (1.89–1.85) | 38.98–2.15 (2.20–2.15) |
| R merge † (%) | 7.7 (49.8) | 6.3 (56.4) |
| 〈I/σ(I)〉 | 10.80 (2.65) | 18.68 (2.45) |
| CC1/2 (%) | 99.7 (89.0) | 99.9 (73.6) |
| No. of reflections | 254006 (19336) | 348834 (24367) |
| No. of unique reflections | 71340 (5160) | 92958 (6787) |
| Completeness (%) | 98.7 (97.0) | 98.8 (98.6) |
| Multiplicity | 3.56 (3.75) | 3.75 (3.59) |
| Refinement statistics | ||
| Resolution (Å) | 105.76–1.85 (1.89–1.85) | 38.98–2.15 (2.20–2.15) |
| No. of reflections (F > 0) used in refinement | 67746 (4873) | 94030 (2719) |
| R factor‡ (%) | 18.59 | 16.79 |
| R free ‡ (%) | 21.56 | 21.17 |
| R.m.s.d., bond lengths (Å) | 0.011 | 0.012 |
| R.m.s.d., bond angles (°) | 1.22 | 1.492 |
| Overall B value (Å2) | 36.0 | 43.3 |
| Ramachandran plot statistics§ | ||
| No. of residues | 371 | 371 |
| Most favored region (%) | 97.6 | 96.5 |
| Allowed region (%) | 2.3 | 2.8 |
| Disallowed (%) | 0.1 | 0.7 |
†
R
merge = 
, where 〈I(hkl)〉 is the mean of i observations of reflection I(hkl).
‡
R factor and R
free = 
for 95% of recorded data (R factor) or 5% of data that were not used in refinement (R
free).
§
From MolProbity (Chen et al., 2010 ▸).