9S8I

Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (MurC) from Pseudomonas aeruginosa in complex with compound OSA_001176 (WYH78)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 21
Unit cell lengths	60.579, 99.108, 192.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.280 - 2.300
R-factor	0.19102
Rwork	0.188
R-free	0.23926
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.280
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.280	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.075	0.523
Rmeas	0.078	0.546
Rpim	0.021	0.158
Total number of observations		52193
Number of reflections	52491	4467
<I/σ(I)>	20.5	4.2
Completeness [%]	100.0
Redundancy	13.5	11.7
CC(1/2)	0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290.15	Protein: 20mg/mL. Reservoir: 0.1 M MES pH 6.5, and 12 % (w/v) PEG 20,000