5UPG
Crystal structure of LpxC from Pseudomonas aeruginosa in complex with PF-5081090
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-01-17 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 |
Unit cell lengths | 35.840, 47.400, 48.150 |
Unit cell angles | 111.27, 109.12, 98.12 |
Refinement procedure
Resolution | 40.910 - 1.700 |
R-factor | 0.15 |
Rwork | 0.147 |
R-free | 0.18570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3uhm |
RMSD bond length | 0.006 |
RMSD bond angle | 0.868 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.910 | 40.910 | 1.740 |
High resolution limit [Å] | 1.700 | 7.600 | 1.700 |
Rmerge | 0.084 | 0.035 | 0.539 |
Rmeas | 0.090 | 0.037 | 0.634 |
Total number of observations | 208431 | ||
Number of reflections | 28780 | 325 | 1908 |
<I/σ(I)> | 18.42 | 66.05 | 2.38 |
Completeness [%] | 97.7 | 97.3 | 88.6 |
Redundancy | 7.242 | 11.215 | 3.289 |
CC(1/2) | 0.998 | 1.000 | 0.733 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | 100mM HEPES HCl, pH 7.7, 50mM CaCl2, 4% (w/v) Propanol, 25% (w/v) PEG 3350, PsaeA.00166.a.DG15.PD00471 at 5mg/ml + 1mM ZnCl2 + 1mM BSI 101565 (PF-5081090), cryo: 20% EG: tray 285924g10 |