6I90

R2-like ligand-binding oxidase G68F mutant with aerobically reconstituted Mn/Fe cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	I 2 2 2
Unit cell lengths	56.073, 96.770, 128.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.220 - 1.803
R-factor	0.1842
Rwork	0.182
R-free	0.22320
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr0
RMSD bond length	0.014
RMSD bond angle	1.033
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Rmerge	0.025	0.625
Rmeas	0.029	0.766
Number of reflections	32457	5140
<I/σ(I)>	24.14	1.8
Completeness [%]	99.2	98.5
Redundancy	3.6	3.6
CC(1/2)	1.000	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	295	27.5% (W/V) PEG 1500, 0.1 M HEPES-NA PH 7.4