4YQE

Crystal structure of E. coli WrbA in complex with benzoquinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 41 21 2
Unit cell lengths	61.179, 61.179, 169.992
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.500 - 1.330
R-factor	0.1266
Rwork	0.125
R-free	0.16080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rg1
RMSD bond length	0.013
RMSD bond angle	1.642
Data reduction software	XDS (XDSAPP 0.21)
Data scaling software	XSCALE
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.500	1.410
High resolution limit [Å]	1.330	1.330
Rmerge	0.049	0.657
Number of reflections	141939
<I/σ(I)>	18.02	2.36
Completeness [%]	99.9	99.8
Redundancy	5.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1 M MES/Imidazol, 12.5 % PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.2M 1,6-hexanediol, 0.2 M 1-butanol, 0.2 M (RS)-1,2-propanediol, 0.2 M 2-propanol, 0.2 M 1,4-butanediol, 0.2 M 1,3-propanediol