6F65

R2-like ligand-binding oxidase A171F 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	2013-10-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	55.966, 97.196, 128.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 1.948
R-factor	0.1787
Rwork	0.177
R-free	0.20710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr0
RMSD bond length	0.018
RMSD bond angle	1.094
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	2.070
High resolution limit [Å]	1.948	1.948
Rmerge	0.045	0.877
Rmeas	0.052	1.034
Number of reflections	25690	4075
<I/σ(I)>	15.33	1.47
Completeness [%]	98.7	98.2
Redundancy	3.7	3.4
CC(1/2)	0.999	0.604

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