6QNE

Y102G mutated sulfur oxygenase reductase from Acidianus ambivalens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97242
Spacegroup name	I 4
Unit cell lengths	161.321, 161.321, 154.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.330 - 1.800
R-factor	0.1663
Rwork	0.166
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qmv
RMSD bond length	0.014
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.330	1.890
High resolution limit [Å]	1.800	1.800
Rmeas	0.025	0.985
Rpim	0.008	0.028
Number of reflections	179725	29116
<I/σ(I)>	11.58	1.4
Completeness [%]	99.9	99.1
Redundancy	3.87	3.97
CC(1/2)	0.998	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	0.1 M sodium acetate pH 4.6, 2 M sodium formate