Table 1.
Crystal parameters, data collection, and structure refinement
| GlyE-UDP | ApoGlyE | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P21 |
| Unit cell | 75.170 88.210 128.360 | 89.119, 84.211, 130.113 |
| a, b, c (Å) | 90.00 | 90.00, 89.97, 90.00 |
| α, β, γ (°) | ||
| Resolution range (Å) | 48.81-1.95 (2.06-1.95)a | 50.00-2.40 (2.49-2.40) |
| Unique reflections | 61,392 (8,485) | 74,936 (7,360) |
| Completeness (%) | 97.7 (93.9) | 99.2 (98.1) |
| 〈I/σ(I)〉 | 7.3 (3.0) | 11.2 (2.2) |
| Rmergeb (%) | 13.3 (39.4) | 9.4 (45.0) |
| Average redundancy | 4.9 (4.9) | 3.1 (3.0) |
| Structure refinement | ||
| Resolution range (Å) | 48.81 − 1.95 | 50.00 − 2.40 |
| R-factorc/R-freed (%) | 20.4/25.7 | 19.8/25.5 |
| Number of protein atoms | 6,390 | 12,808 |
| Number of water atoms | 553 | 487 |
| r.m.s.d. bond lengths (Å) | 0.005 | 0.012 |
| r.m.s.d. bond angles (°) | 0.942 | 1.541 |
| Mean B factors (Å2) | 16.6 | 50.0 |
| Ramachandran plote (residues, %) | ||
| Most favored (%) | 97.5 | 94.7 |
| Additional allowed (%) | 2.2 | 4.0 |
| Outliers (%) | 0.3 | 1.3 |
| PDB entry | 5GVV | 5GVW |
a The values in parentheses refer to statistics in the highest bin.
b Rmerge = ∑hkl∑i Ii(hkl) − 〈I(hkl)〉 /∑hkl∑iIi(hkl), where Ii(hkl) is the intensity of an observation, and 〈I(hkl)〉 is the mean value for its unique reflection. Summations are over all reflections.
c Rwork = ∑i Fo(h) − Fc(h) /∑iFo(h), where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
d Rfree was calculated with 5% of the data excluded from the refinement.
e The categories were defined by Molprobity.