Table 1.
Crystallographic data and refinement statistics
Parentheses indicate statistics for the high-resolution data bin for x-ray data. APS, Advanced Photon Source. CC1/2 is the correlation coefficient between two random half data sets.
| S. pombe Uba1 | |
|---|---|
| Data collection | |
| Protein Data Bank code | 5UM6 |
| Source | APS 22 ID |
| Wavelength (Å) | 1.08 |
| Resolution limits (Å) | 50–2.79 (2.90–2.79) |
| Space group | P213 |
| Unit cell (Å) a, b, c | 145.1, 145.1, 145.1 |
| Unit cell (°) α, β, γ | 90, 90, 90 |
| No. of observations | 314,006 |
| No. of reflections | 25,520 (2,515) |
| Completeness (%) | 100.0 (100.0) |
| Mean I/σI | 39.2 (3.4) |
| CC1/2 | (0.890) |
| Rmergea | 0.066 (0.726) |
| Rpim | 0.020 (0.214) |
| Refinement statistics | |
| Resolution limits (Å) | 40.2–2.79 (2.91–2.79) |
| No. of reflections (work/free) | 25,461/1,292 |
| Completeness (%) | 98.9 (99.0) |
| Protein/ligand atoms | 7551/42 |
| Rcrystb | 0.206 (0.274) |
| Rfree (5.1% of data) | 0.240 (0.290) |
| Bonds (Å)/angles (°) | 0.003/0.508 |
| B-factors: protein/ligand (Å2) | 47.9/62.1 |
| Ramachandran plot statistics (%) | |
| Favored | 95.4 |
| Allowed | 4.3 |
| Outliers | 0.3 |
| MolProbity score | 1.95, 99th percentile (n = 4,464, 2.79 ± 0.25 Å) |
a Rmerge = ΣhklΣi|I(hkl)i − 〈I(hkl)〉|/ΣhklΣi 〈I(hkl)i〉.
b Rcryst = Σhkl|Fo(hkl) − Fc(hkl)|/Σhkl|Fo(hkl)| where Fo and Fc are observed and calculated structure factors, respectively.