1H5N

DMSO REDUCTASE MODIFIED BY THE PRESENCE OF DMS AND AIR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-04-15
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	68.800, 116.100, 230.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.158 *
Rwork	0.158
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e5v
RMSD bond length	0.013
RMSD bond angle	1.700 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.100
High resolution limit [Å]	2.000	1.990
Rmerge	0.042	0.071
Total number of observations	277682 *
Number of reflections	105657
<I/σ(I)>	11.3	9
Completeness [%]	83.7	49.2
Redundancy	2.6	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8 *	20-22 *	0.1M HEPES BUFFER, PH 7.5, 2M AMMONIUM SULPHATE, 4% PEG 400

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris	50 (mM)	pH8.0
2	1	reservoir	Na+-Hepes	100 (mM)	pH7.5
3	1	reservoir	ammonium sulfate	2 (M)
4	1	reservoir	PEG400	3-4 (%)