TABLE 1.
Crystallographic data collection and refinement statistics
| Complex | hUGDH-NADH-UDP-Glc | hUGDH-NAD+-UDP-GlcA | Apo-hUGDH, T131A |
|---|---|---|---|
| PDB accession code | 2q3e | 2qg4 | 3itk |
| Synchrotron beamline | SLS, X10SA | SLS, X10SA | Diamond I03 |
| Wavelength | 0.95362 Å | 1.03315 Å | 0.9763 Å |
| Space group | P21 | R3 | P212121 |
| Unit cell dimensions | a = 116.0, b = 184.1, c = 170.9 Å | a = b = 193.9, c = 352.2 Å | a = 89.1, b = 106.6, c = 349.1 Å |
| α = γ = 90.0° | α = β = 90.0° | α = β = γ = 90.0° | |
| β = 109.2° | γ = 120.0° | ||
| Resolution rangea | 50.0–2.00 Å(2.11–2.00) | 60.00–2.10 Å(2.21–2.10) | 52.90–2.40 Å(2.53–2.40) |
| No. of unique reflectionsa | 452,865 (65,636) | 288,088 (42,048) | 130,411 (18,766) |
| Completenessa | 99.6% (99.1%) | 100.0% (100.0%) | 99.8% (99.4%) |
| I/σIa | 9.7 (2.0) | 7.6 (1.8) | 7.9 (2.1) |
| Rmergea | 0.089% (0.636%) | 0.139% (0.711%) | 0.131% (0.550%) |
| Redundancya | 3.9 (3.9) | 3.9(3.8) | 4.0 (3.3) |
| Refinement | |||
| No. of atoms P/L/Ob | 35,787/800/2755 | 28,546/580/3023 | 21,656/0/1321 |
| Rfact/Rfree | 0.173/0.205% | 0.178/0.225% | 0.199/0.241% |
| r.m.s. bond lengthc | 0.010 Å | 0.010 Å | 0.016 Å |
| r.m.s. bond anglec | 1.234° | 1.238° | 1.463° |
| Bmean P/L/Ob | 33.0/25.7/35.0 Å2 | 17.0/15.1/23.9 Å2 | 15.4/-/20.6 Å2 |
a Values in parentheses show the statistics for the highest resolution shells.
b P/L/O represents protein/ligand/other (water, ion, and solvent).
c r.m.s. indicates root mean square.