6F6F

R2-like ligand-binding oxidase V72I 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	2016-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	55.583, 95.899, 127.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.089 - 1.788
R-factor	0.1765
Rwork	0.175
R-free	0.20600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr0
RMSD bond length	0.015
RMSD bond angle	1.116
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.900
High resolution limit [Å]	1.788	1.788
Rmerge	0.072	2.121
Rmeas	0.079	2.292
Number of reflections	32199	9412
<I/σ(I)>	13.29	0.78
Completeness [%]	98.3	94.7
Redundancy	6.6	6.3
CC(1/2)	0.999	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	295	30% (W/V) PEG 1500, 0.1 M HEPES-NA PH 7.4