6I94

R2-like ligand-binding oxidase G68L mutant with non-activated Mn/Mn cofactor (after aerobic reconstitution with Mn and Fe)

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	2012-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9999
Spacegroup name	I 2 2 2
Unit cell lengths	55.815, 97.200, 126.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.792 - 1.703
R-factor	0.1753
Rwork	0.174
R-free	0.20050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr0
RMSD bond length	0.012
RMSD bond angle	1.042
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	1.810
High resolution limit [Å]	1.700	1.700
Rmerge	0.034	0.566
Rmeas	0.040	0.684
Number of reflections	37827	5904
<I/σ(I)>	18.05	1.71
Completeness [%]	99.0
Redundancy	3.5	2.7
CC(1/2)	0.999	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	27.5% (W/V) PEG 1500, 0.1 M HEPES-NA PH 7.5