Table 1. Crystal and refinement parameters for LsrB from Y. pestis (PDB entry 3t95).
Values in parentheses are for the highest resolution shell.
| Data processing | |
| Wavelength (Å) | 1.5418 |
| Unit-cell parameters (Å) | a = 40.61, b = 61.03, c = 125.23 |
| Space group | P212121 |
| Resolution range (Å) | 62.62–1.75 (1.84–1.75) |
| No. of observations | 207868 |
| No. of unique reflections | 31947 (4339) |
| Data completeness (%) | 98.9 (93.7) |
| Multiplicity | 6.5 (5.7) |
| 〈I/σ(I)〉 | 23.3 (6.5) |
| Rmerge | 0.049 (0.261) |
| REFMAC5 refinement | |
| Resolution range (Å) | 19.75–1.75 (1.80–1.75) |
| No. of reflections for Rwork | 30271 (1973) |
| No. of reflections for Rfree | 1618 (93) |
| No. of protein atoms | 2398 |
| No. of solvent atoms | 380 |
| No. of ligand atoms | 10 |
| Mean overall B factor (Å2) | 17.4 |
| Mean protein B factor (Å2) | 15.6 |
| Mean solvent B factor (Å2) | 29.3 |
| Mean ligand B factor (Å2) | 9.4 |
| Final Rwork | 0.180 (0.306) |
| Final Rfree | 0.213 (0.415) |
| R.m.s.d. bond lengths (Å) | 0.013 |
| R.m.s.d. bond angles (°) | 1.361 |
| R.m.s.d. B factors (Å2) | |
| Main-chain bond-related | 0.701 |
| Main-chain angle-related | 1.296 |
| Side-chain bond-related | 2.168 |
| Side-chain angle-related | 3.614 |