7OSQ

Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96861
Spacegroup name	P 61
Unit cell lengths	87.651, 87.651, 101.148
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.210 - 2.070
R-factor	0.2156
Rwork	0.214
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jb1
RMSD bond length	0.008
RMSD bond angle	1.275
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.908	2.103
High resolution limit [Å]	2.067	2.067
Number of reflections	27031	2183
<I/σ(I)>	8.5	1.5
Completeness [%]	99.9
Redundancy	20
CC(1/2)	0.990	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	30% glycerol and 22% PEG 1500