6I93

R2-like ligand-binding oxidase G68L mutant with aerobically reconstituted Fe/Fe cofactor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	55.889, 96.892, 128.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.964 - 2.101
R-factor	0.1724
Rwork	0.170
R-free	0.22220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4hr0
RMSD bond length	0.017
RMSD bond angle	1.112
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	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.059	0.870
Rmeas	0.068	1.002
Number of reflections	20702	3264
<I/σ(I)>	17.98	1.63
Completeness [%]	99.7	99
Redundancy	4.1	4.1
CC(1/2)	0.999	0.613

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