6QMV

E87D sulfur oxygenase reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9779
Spacegroup name	I 4
Unit cell lengths	161.920, 161.920, 154.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.118 - 1.870
R-factor	0.1597
Rwork	0.159
R-free	0.19260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb2
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.970	1.980
High resolution limit [Å]	1.870	1.870
Rmeas	0.090	0.577
Rpim	0.042	0.225
Number of reflections	163003	25653
<I/σ(I)>	14.78	2.84
Completeness [%]	99.1	96.8
Redundancy	4	3.9
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	305	0.2 M ADA pH 6, 3-5% glycerol