1FK8

THE CRYSTAL STRUCTURE OF THE BINARY COMPLEX WITH NAD 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	1999-10-28
Detector	RIGAKU
Spacegroup name	P 1
Unit cell lengths	42.785, 46.195, 64.982
Unit cell angles	107.52, 106.34, 97.63

Refinement procedure

Resolution	33.400 - 1.950
R-factor	0.185
Rwork	0.185
R-free	0.22000
RMSD bond length	0.006
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.400	1.970
High resolution limit [Å]	1.950	1.950
Rmerge	0.042	0.275
Total number of observations	233945 *
Number of reflections	30053 *
<I/σ(I)>	25.7
Completeness [%]	93.3	90.5
Redundancy	7.8

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)