6QPA

Halothiobacillus neapolitanus sulfur oxygenase reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96112
Spacegroup name	P 21 21 21
Unit cell lengths	200.840, 212.450, 215.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	83.695 - 2.100
R-factor	0.1623
Rwork	0.162
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb2
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.695	83.695	2.170
High resolution limit [Å]	2.100	8.940	2.100
Rmerge	0.153	0.030	0.150
Rmeas	0.159	0.032	0.159
Total number of observations	7209077
Number of reflections	532671	7377	49518
<I/σ(I)>	14.78	70.13	1.29
Completeness [%]	100.0	99.5	100
Redundancy	13.534	12.772	11.717
CC(1/2)	0.999	0.999	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	0.1 M ADA pH 6.4, 1 M ammomium sulfate