8EGM

Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with compound AZ13644908

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	2022-07-28
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	285.260, 109.200, 108.710
Unit cell angles	90.00, 112.40, 90.00

Refinement procedure

Resolution	42.660 - 2.200
R-factor	0.1824
Rwork	0.182
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x9n MurC same crystal form
RMSD bond length	0.007
RMSD bond angle	0.878
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1 dev 4694)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.061	0.021	0.642
Rmeas	0.068	0.024	0.726
Number of reflections	156126	1777	11514
<I/σ(I)>	14.32	43.14	2.2
Completeness [%]	99.8	96.5	99.8
Redundancy	4.657	4.26	4.666
CC(1/2)	0.999	0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	287	Molecular Dimensions Morpheus A1/A10 optimization condition: 100mM BisTris / HCl pH 6.3, 30mM Li2SO4, 30mM K2SO4, 14% (w/V) PEG 3000, 19% (V/V) 1,2.6-hexanetriol: PsaeA.00137.b.B5.PW37941 at 12mg/ml, apo crystals soaked for 4h with 0.5mM BSI111801/AZ13644908, tray 325295 c1: cryo: direct: puck onk6-1