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