5F12

WrbA in complex with FMN under crystallization conditions of WrbA-FMN-BQ structure (4YQE)

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	2015-09-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 41 21 2
Unit cell lengths	60.750, 60.750, 169.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.960 - 1.500
R-factor	0.1794
Rwork	0.178
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b6i
RMSD bond length	0.020
RMSD bond angle	2.004
Data reduction software	XDS (XDSAPP)
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.590
High resolution limit [Å]	1.500	1.500
Rmerge	0.100	0.790
Number of reflections	51696
<I/σ(I)>	11.7	2.21
Completeness [%]	99.9	99.4
Redundancy	8.4	8.5

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