TABLE 3.
Statistics from the crystallographic analysis of E. coli MurB
| Parametera | Value |
|---|---|
| Resolution (Å) | 2.0-2.4 |
| Space group | P21 |
| Cell dimensions | a = 41.99 Å, b = 89.27 Å, c = 50.93 Å, β = 111.12° |
| Unique observations | 13,723 |
| Completeness (%) | 99.0 |
| Rsym | 4.2 |
| Refinement | |
| Rwork (%) | 21.4 |
| Rfree (%) | 26.4 |
| RMSD bonds (Å) | 0.006 |
| RMSD angles (°) | 1.277 |
a
Rsym = ∑|I − <I>|/∑I, where I is the observed intensity and <I> is the average intensity of multiple observations of symmetry-related reflections. Rwork = ∑||Fobs| − |Fcalc|/∑|Fobs|. Rfree is equivalent to Rwork, but calculated for a randomly chosen 5% of reflections omitted from the refinement process. Fobs is the observed structure factor amplitude derived from the mean measured intensities, and Fcalc is the calculated protein structure factor derived from the atomic model. RMSD, root mean square deviation from ideal geometry and in the B factor of bonded atoms.