7B9E

Crystal structure of MurE from E.coli in complex with Z275151340

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	2018-07-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91587
Spacegroup name	P 1
Unit cell lengths	58.517, 58.546, 74.194
Unit cell angles	96.93, 91.45, 104.74

Refinement procedure

Resolution	47.790 - 2.120
R-factor	0.22673
Rwork	0.225
R-free	0.25929
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7b53
RMSD bond length	0.005
RMSD bond angle	1.027
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.790	2.230
High resolution limit [Å]	2.120	2.120
Number of reflections	51879	7563
<I/σ(I)>	3.2
Completeness [%]	96.3
Redundancy	1.8
CC(1/2)	0.991	0.387

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1M citrate pH 5.5 19% PEG4K 20% 2-propanol