Table 1.
Summary of crystallographic data-collection and refinement statistics. Values in parentheses refer to the highest resolution shell.
| Data set | Unliganded | Unliganded | UDP-Glucose | UTP |
|---|---|---|---|---|
| Native | Peak | |||
| Data collection | ||||
| Wavelength (Å) | 0.99997 | 0.97924 | 0.97911 | 1.5418 |
| Resolution range (Å) | 37.37-1.86 | 37.37-1.95 | 38.25-1.64 | 70.48-1.85 |
| (1.90-1.86) | (2.00-1.95) | (1.68-1.64) | (1.90-1.85) | |
| Space group | C2 | C2 | C2 | C2 |
| Unit-cell parameters | ||||
| a (Å) | 188.7 | 188.0 | 187.7 | |
| b (Å) | 58.9 | 59.6 | 59.7 | |
| c (Å) | 89.9 | 89.9 | 89.8 | |
| β (°) | 100.4 | 100.3 | 100.4 | |
| Measured/Unique reflections | 552898 / 79505 | 536478 / 72439 | 512561 / 118994 | 1247882 / 83235 |
| Completeness (%) | 98.0 (89.5) | 99.9 (99.9) | 98.8 (83.1) | 99.4 (100.0) |
| Rmergea | 0.066 (0.395) | 0.079 (0.334) | 0.042 (0.295) | 0.035 (0.312) |
| Average I/σ | 17.4 (3.22) | 17.4(3.2) | 16.7 (3.89) | 23.9 (3.2) |
| Redundancy | 7.0 (5.1) | 7.4 (6.4) | 4.3 (3.3) | 14.3 (5.1) |
| Phasing | ||||
| MR Correlation Coefficient | 0.229 | 0.262 | ||
| Mean FOM from CNS | 0.3295 (0.2796) | |||
| Refinement statistics | ||||
| Rcrystb/Rfreec (%) | 20.1 / 24.9 | 18.5 / 22.5 | 19.2 / 23.9 | |
| Ramachandran plot | ||||
| Most favourable regions (%) | 91.4 | 96.1 | 91.6 | |
| Allowed regions (%) | 8.6 | 3.9 | 8.4 | |
| Disallowed regions (%) | 0.0 | 0.0 | 0.0 | |
| R.m.s. deviations from ideality | ||||
| Bonds (Å) | 0.017 | 0.0192 | 0.016 | |
| Angles (Å) | 1.607 | 1.959 | 1.902 | |
| PDB ID Code | 1z90 | 2icy | 2icx |
a
Rmerge = ∑h∑i|Ii(h) - <I(h)>|/ ∑h∑iIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
b
Rcryst = ∑h||Fobs|-|Fcalc||/∑h|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively.
c
Rfree was calculated as Rcryst using 5.0% of the randomly selected unique reflections that were omitted from structure refinement.