6F6B

R2-like ligand-binding oxidase A171F mutant with anaerobically reconstituted Mn/Fe cofactor

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	2014-08-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	55.983, 98.065, 127.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.618 - 2.009
R-factor	0.1834
Rwork	0.181
R-free	0.22550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr4
RMSD bond length	0.019
RMSD bond angle	1.402
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.009	2.009
Rmerge	0.081	1.668
Rmeas	0.088	1.811
Number of reflections	23799	3753
<I/σ(I)>	17.47	1.07
Completeness [%]	99.7	98.7
Redundancy	6.6	6.5
CC(1/2)	0.999	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	30% (W/V) PEG 1500, 0.1 M HEPES-NA PH 7.5