8EWA
Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with ligand AZ-13644923
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 | 2022-10-06 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.270, 76.950, 110.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.240 - 1.850 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.21450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8egn same crystal form |
RMSD bond length | 0.008 |
RMSD bond angle | 0.957 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1 4742) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.074 | 0.042 | 0.634 |
Rmeas | 0.079 | 0.046 | 0.682 |
Number of reflections | 52456 | 673 | 3836 |
<I/σ(I)> | 16.44 | 35.04 | 3.33 |
Completeness [%] | 100.0 | 99 | 100 |
Redundancy | 7.314 | 6.183 | 7.387 |
CC(1/2) | 0.998 | 0.995 | 0.909 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 287 | Molecular Dimensions Morpheus II, optimization screen around condition A1 and A10: 100mM Tris base/HCl pH 8.6, 11% (w/V) PEG 4000, 18% (V/V) 1,2,4-butanetriol, 30mM lithum sulfate, 30mM potassium sulfate: PseaA.00137.b.B5.PW39129 at 12mg/ml + 1mM BSI111803 / AZ13644923: tray: 325495b11: cryo: direct: puck tui7-6 |