2YAX

IODOACETAMIDE INHIBITED SULFUR OXYGENASE REDUCTASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	I 4
Unit cell lengths	161.897, 161.897, 154.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.053 - 1.800
R-factor	0.1736
Rwork	0.169
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cb2
RMSD bond length	0.013
RMSD bond angle	1.284
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.050	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.060	0.260
Number of reflections	172862
<I/σ(I)>	16.7	1.8
Completeness [%]	94.4
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5		VAPOR DIFUSION OF SITTING DROPS OF 1 MICRO LITER OF 13 MG/ML SOR IN 50 MM TRIS/HCL MIXED WITH 1 MICRO LITER OF WELL SOLUTION 0.1 M SODIUM ACETATE WITH 8% MPD AND 50 MM SODIUM CHLORIDE, AGAINST 500 MICRO-L OF WELL SOLUTION, pH 7.5