Table 1.
Data collection and refinement statistics.
| MycP1mth (PDB 4HVL) | MycP3msm (PDB 4KG7) | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P1 |
| Cell dimensions | ||
| a, b, c (Å) | 61.95, 73.08, 75.42 | 42.82, 46.95, 47.54 |
| α β γ(°) | 90, 90, 90 | 77.27, 68.35, 74.47 |
| Resolution (Å) | 47.9–2.00 (2.11–2.00)1 | 43.8–1.50 (1.58–1.50) |
| Rsym | 0.117 (0.684) | 0.048 (0.411) |
| I/Iσ | 14.2 (2.2) | 15.6 (2.3) |
| Completeness (%) | 99.7 (98.0) | 91.4 (65.4) |
| Multiplicity | 6.7 (4.1) | 2.6 (2.5) |
| Refinement | ||
| Resolution (Å) | 47.9–2.00 | 43.8–1.50 |
| No. reflections (total/free) | 23667/1208 | 48069/2432 |
| Rwork/Rfree | 0.169/0.206 | 0.151/0.185 |
| No. atoms | ||
| Protein | 2653 | 2648 |
| Ligand/ion | 31 | 1 |
| Water | 209 | 533 |
| B-factors | ||
| Protein | 23.5 | 13.3 |
| Ligand/ion | 24.0 | 17.8 |
| Water | 31.1 | 27.0 |
| Wilson B | 28.5 | 19.2 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.310 | 1.410 |
| Ramachandran distribution (%)2 | ||
| Favored | 97.6 | 96.4 |
| Outliers | 0.0 | 0.0 |
1
Values in parentheses are for the highest-resolution shell.
2
Calculated using the MolProbity server (http://molprobity.biochem.duke.edu).