6F6E

R2-like ligand-binding oxidase V72A 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	2015-07-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	161.516, 55.654, 70.054
Unit cell angles	90.00, 114.11, 90.00

Refinement procedure

Resolution	43.570 - 1.627
R-factor	0.1759
Rwork	0.175
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hr4
RMSD bond length	0.015
RMSD bond angle	1.075
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.610	1.610
Rmerge	0.033	0.724
Rmeas	0.039	0.862
Number of reflections	67293	8822
<I/σ(I)>	17.82	1.41
Completeness [%]	91.9	75
Redundancy	3.4	3.1
CC(1/2)	0.999	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	20% (W/V) PEG 1500, 0.1 M HEPES-NA PH 7.0, streak-seeded with crystals of the wild-type protein