Table 2. Crystal properties and refinement statistics for LpxA crystal structures from A. baumannii .
Values in parentheses are for the highest resolution shell. The percentage of amino acids in the allowed region of the Ramachandran plot is defined according to Kleywegt & Jones (1996 ▶) and was calculated using the PDB Validation Server (http://validate.rcsb.org/).
| Crystal | LpxA-1 | LpxA-2 |
|---|---|---|
| PDB code | 4e6t | 4e6u |
| Space group | P212121 | P63 |
| Unit-cell parameters | ||
| a (Å) | 71.7 | 75.8 |
| b (Å) | 104.5 | 75.8 |
| c (Å) | 107.0 | 119.1 |
| Beamline | ALS 5.0.1 | APS 21ID-F |
| Resolution (Å) | 1.80 | 1.41 |
| Wavelength (Å) | 1.0 | 0.979 |
| R merge | 0.083 (0.372) | 0.064 (0.591) |
| Completeness (%) | 97.2 (86.4) | 99.8 (99.8) |
| Observed reflections | 360638 (35610) | 836805 (63291) |
| Unique reflections | 72800 (9257) | 73881 (7336) |
| 〈I/σ(I)〉 | 12.1 (3.0) | 36.1 (5.0) |
| Multiplicity | 5.0 (3.8) | 11.3 (11.2) |
| Resolution range (Å) | 47.61–1.80 | 36.09–1.41 |
| Total reflections for refinement (work + free) | 68976 | 70122 |
| R work | 0.178 | 0.175 |
| R free | 0.211 | 0.191 |
| Total protein atoms | 5890 | 1931 |
| Total ligand atoms | 26 | 46 |
| Total waters | 485 | 293 |
| Ligand PDB ID codes | FLC | SO4, EDO |
| Average B factor (Å2) | 15.6 | 20.8 |
| R.m.s. deviation from ideal | ||
| Bond lengths (Å) | 0.012 | 0.010 |
| Bond angles (°) | 1.268 | 1.291 |
| Ramachandran plot (% of residues in allowed regions) | 97.9 | 98.4 |