1FJH

THE CRYSTAL STRUCTURE OF 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE FROM COMAMONAS TESTOSTERONI, A MEMBER OF THE SHORT CHAIN DEHYDROGENASE/REDUCTASE FAMILY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-10-20
Detector	RIGAKU RAXIS
Spacegroup name	P 1
Unit cell lengths	43.256, 46.208, 65.320
Unit cell angles	106.54, 106.56, 98.75

Refinement procedure

Resolution	30.020 - 1.680
R-factor	0.2
Rwork	0.200
R-free	0.22900
RMSD bond length	0.005
RMSD bond angle	1.200
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.020	1.660
High resolution limit [Å]	1.650	1.650
Rmerge	0.043	0.271
Total number of observations	374072 *
Number of reflections	50140
<I/σ(I)>	69.7
Completeness [%]	97.7	74
Redundancy	7.46	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	277	used macroseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	25-30 (%)
2	1	reservoir	cacodylate	0.1 (M)
3	1	reservoir	ammonium acetate	0.2 (M)
4	1	drop	protein	5 (g/l)
5	1	drop	Tris-HCl	10 (mM)
6	1	drop	dithiothreitol	0.1 (mM)