7ORZ

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	2020-01-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915
Spacegroup name	P 61
Unit cell lengths	88.059, 88.059, 101.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.030 - 1.850
R-factor	0.2094
Rwork	0.207
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jb1
RMSD bond length	0.007
RMSD bond angle	0.969
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.260	1.952
High resolution limit [Å]	1.850	1.850
Rmerge	0.199
Rmeas	0.204
Rpim	0.043
Number of reflections	37960	5628
<I/σ(I)>	9
Completeness [%]	100.0	100
Redundancy	21.9
CC(1/2)		0.398

Crystallization Conditions

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