8EGN
Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with ligand AZ-13643701
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.1807 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.690, 75.160, 109.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.700 - 1.950 |
R-factor | 0.1812 |
Rwork | 0.179 |
R-free | 0.21930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6X9N as per MoRDa MurC same crystal form |
RMSD bond length | 0.007 |
RMSD bond angle | 0.878 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MoRDa |
Refinement software | PHENIX (1.20.1 4694) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.044 | 0.020 | 0.618 |
Rmeas | 0.048 | 0.023 | 0.677 |
Number of reflections | 43967 | 561 | 3219 |
<I/σ(I)> | 21.98 | 60.61 | 2.61 |
Completeness [%] | 100.0 | 98.6 | 100 |
Redundancy | 6.386 | 5.401 | 6.028 |
CC(1/2) | 1.000 | 1.000 | 0.852 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 287 | Molecular Dimensions Morpheus II, optimization screen around condition A1 and A10: 100mM Bis-Tris/HCl pH 6.6, 13% (w/V) PEG 3000, 18%(V/V) 1,2,4-butanetriol, 30mM lithum sulfate, 30mM potassium sulfate: PseaA.00137.b.B5.PW37941 + 1mM BSI111802/AZ13643701: tray: 325364 b5: cryo: direct: puck fkc8-3 |