Table 1. Data Collection and Refinement Statistics.
| BcPurE | LpPurE | |
|---|---|---|
| Data Collection | ||
| PDBID | 4GRD | 6O55 |
| beamline | ALS 5.0.1 | APS 21-ID-F |
| detector | ADSC Quantum 315 | Rayonix MX-300 CCD |
| wavelength (Å) | 0.9774 | 0.9787 |
| resolution range (Å) | 48.12–1.85 | 48.34–1.70 |
| space group | I222 | C2 |
| unit cell dimensions | ||
| a,b,c (Å) | 116.51, 117.18, 122.31 | 137.28, 88.56, 52.51 |
| β (°) | 90 | 111.77 |
| no. of unique reflections | 63,895 | 71,473 |
| mean I/sigma(I)aa | 16.28 (3.70) | 16.68 (2.60) |
| completeness (%) | 98.0 (98.3) | 99.5 (99.8) |
| redundancy | 4.22 (3.10) | 3.69 (3.61) |
| Rmerge (%) | 8.9 (51.0) | 5.1 (60.3) |
| CC1/2 | 0.99 (0.80) | 0.99 (0.86) |
| Data Refinement | ||
| total no. of reflections | ||
| test set | 3618 | 2113 |
| Rwork/Rfree (%) | 14.7/17.6 | 14.8/18.2 |
| total no. of atoms | 5696 | 5519 |
| R.M.S.D. | ||
| bonds (Å) | 0.011 | 0.010 |
| angles (°) | 1.351 | 1.250 |
| mean B factor (Å2) | 16.1 | 25.0 |
| Ramachandran plot (%) | ||
| favored | 99.0 | 98.9 |
| allowed | 1.0 | 1.1 |
| outliers | 0 | 0 |
| MolProbity clashscore (%) | 1.0 | 3.0 |
a
Values in parentheses represent the highest resolution shell.