Table 1.
Data Collection and Refinement Statistics
| AMP-PCP LpxK | ATP LpxK | Compact P-loop LpxK |
|
|---|---|---|---|
| Data Collection | |||
| Space group | P212121 | P212121 | P212121 |
| Unit Cell a,b,c (Å) | 66.1, 75.4, 104.6 | 62.7, 68.1, 105.9 | 62.1, 68.5, 107.6 |
| Wavlength (Å) | 1.0 | 1.0 | 1.0 |
| Resolution (Å) | 50.0–2.1 (2.14–2.10)* | 50.0–2.2 (2.24–2.20) | 50.0–2.2 (2.24–2.20) |
| Rmerge | 0.059 (0.391) | 0.073 (0.420) | 0.046 (0.451) |
| I/σ | 41.3 (2.8) | 16.5 (2.3) | 37.7 (2.6) |
| Completeness (%) | 92.3 (62.8) | 97.1 (98.4) | 97.4 (83.4) |
| Redundancy | 4.4 (3.1) | 4.0 (3.6) | 5.5 (4.2) |
| Reflections/unique | 129,472/29,108 | 92,699/23,000 | 128,849/23,573 |
| Refinement | |||
| Rwork/Rfree (%) | 16.7/19.0 | 16.2/21.0 | 19.3/22.9 |
| Number of atoms (Avg. B-factor, Å2) | |||
| Protein | 2,527 (50.4) | 2,585 (30.3) | 2,555 (71.7) |
| Water | 55 (41.7) | 139 (28.6) | 73 (53.6) |
| Glycerol, MPD, Hepes | 18 (89.4) | 29 (44.3) | 39 (96.3) |
| AMP-PCP | 31 (32.1) | - | - |
| ATP | - | 31 (20.6) | - |
| Chloride | - | - | 1 (60.5) |
| Ramachandran Plot | |||
| Favored/allowed/outlier (%) | 98.0/2.0/0.0 | 97.8/2.2/0.0 | 97.7/2.3/0.0 |
| Rms deviations | |||
| Bond length (Å) | 0.014 | 0.01 | 0.01 |
| Bond angles (°) | 1.48 | 1.16 | 1.15 |
*
Values parenthesis indicate highest resolution shell