7U35

Crystal Structure of UDP-N-acetylmuramoylalanine--D-glutamate ligase (MurD) from Pseudomonas aeruginosa PAO1 in complex with ADP

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	2022-02-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	68.190, 131.180, 79.540
Unit cell angles	90.00, 106.93, 90.00

Refinement procedure

Resolution	37.910 - 1.950
R-factor	0.1713
Rwork	0.171
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure pdb entry 7SY9 in two domains
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20-4438)

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	0.027	0.314
Rmeas	0.049	0.030	0.353
Number of reflections	95481	1059	6920
<I/σ(I)>	21.07	46.91	4.28
Completeness [%]	98.2	94.1	96.4
Redundancy	5.111	4.823	4.704
CC(1/2)	0.999	0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.55	287	Optimization condition around RigakuReagents JCSG Top96 B6: 21% (w/V) PEG 3350, 100mM HEPES/NaOH pH 7.55: PsaeA.17938.a.B2.PW38065 at 40mg/ml + 5mM ADP + 5mM MgCl2. Tray: 324078 e4: cryo: 20% EG + compounds in 2 steps: puck ECC9-7.