6E54
Crystal structure of LpxC from Pseudomonas aeruginosa in complex with ligand PT802
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-03-15 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 35.640, 47.740, 48.350 |
Unit cell angles | 111.68, 107.87, 99.27 |
Refinement procedure
Resolution | 39.582 - 1.650 |
R-factor | 0.1514 |
Rwork | 0.149 |
R-free | 0.18470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5upg |
RMSD bond length | 0.006 |
RMSD bond angle | 0.941 |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.14rc2_3191: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.582 | 39.582 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.094 | 0.037 | 0.483 |
Rmeas | 0.108 | 0.043 | 0.572 |
Total number of observations | 122571 | ||
Number of reflections | 31220 | 362 | 2177 |
<I/σ(I)> | 10.81 | 26.95 | 2.51 |
Completeness [%] | 96.4 | 97.8 | 89.4 |
Redundancy | 3.926 | 3.823 | 3.546 |
CC(1/2) | 0.996 | 0.998 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.7 | 290 | tray298106 C1: 100 mM Tris-HCl, pH 8.5, 100 mM MgCl, 25% (w/v) Peg 400, 20% (w/v) PEG 3350, 1mM BSI108452 (PT802) : Cryo = direct : PsaeA.00166.a.DG15.PD00471 at 5 mg/ml, puck zot8-4 |