6F6G

R2-like ligand-binding oxidase V72I mutant with anaerobically 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	P 21 21 2
Unit cell lengths	127.988, 98.467, 55.862
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.588 - 1.991
R-factor	0.1951
Rwork	0.193
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hr4
RMSD bond length	0.019
RMSD bond angle	1.209
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.110
High resolution limit [Å]	1.990	1.990
Rmerge	0.137	1.828
Rmeas	0.149	1.999
Number of reflections	48652	7415
<I/σ(I)>	9.67	1.01
Completeness [%]	99.0	95
Redundancy	6.3	6.1
CC(1/2)	0.997	0.329

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