7B60

Crystal structure of MurE from E.coli in complex with Z1269139261

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	2018-07-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91587
Spacegroup name	P 1
Unit cell lengths	58.249, 58.382, 74.027
Unit cell angles	97.27, 91.53, 105.61

Refinement procedure

Resolution	73.280 - 1.910
R-factor	0.21741
Rwork	0.216
R-free	0.24193
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7b53
RMSD bond length	0.006
RMSD bond angle	1.038
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]	73.280	2.010
High resolution limit [Å]	1.910	1.910
Number of reflections	68830	10049
<I/σ(I)>	8.8
Completeness [%]	95.4
Redundancy	1.8
CC(1/2)	0.999	0.436

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.1M citrate pH 5.5 17% PEG4K 16% 2-propanol