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