Table 2. Crystal properties and refinement statistics for the crystal structures of LpxD 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 by the PDB Validation Server (http://validate.rcsb.org/).
| Crystal | LpxD-1 | LpxD-2 |
|---|---|---|
| PDB code | 4e75 | 4e79 |
| Space group | P21 | P4322 |
| Unit-cell parameters | ||
| a () | 106.7 | 64.7 |
| b () | 209.6 | 64.7 |
| c () | 107.6 | 463.8 |
| () | 119.3 | |
| Beamline | 21ID-D, APS | 21ID-D, APS |
| Resolution () | 2.84 | 2.66 |
| Wavelength () | 0.9794 | 0.9794 |
| R merge | 0.113 (0.585) | 0.120 (0.572) |
| Completeness (%) | 99.5 (99.5) | 99.2 (97.1) |
| Observed reflections | 268582 (25959) | 270436 (24582) |
| Unique reflections | 94647 (9423) | 29759 (2889) |
| I/(I) | 8.7 (1.8) | 16.9 (4.2) |
| Multiplicity | 2.8 (2.8) | 9.1 (9.5) |
| Resolution range | 48.152.85 | 49.602.66 |
| Total reflections for refinement (work + free) | 89870 | 28213 |
| No. of reflections used for R free | 4744 | 1508 |
| R work | 0.234 | 0.234 |
| R free | 0.280 | 0.300 |
| Total protein atoms | 15088 | 7709 |
| Total ligand atoms | 0 | 0 |
| Total waters | 0 | 13 |
| Average B factor (2) | 52.2 | 43.0 |
| R.m.s. deviation from ideal | ||
| Bond lengths () | 0.012 | 0.011 |
| Bond angles () | 1.444 | 1.352 |
| Ramachandran plot (% of residues in allowed regions) | 97.1 | 97.1 |