2HE5

Crystal structure of 17alpha-hydroxysteroid dehydrogenase in binary complex with NADP(H) in an open conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-03
Wavelength(s)	0.933
Spacegroup name	P 1 21 1
Unit cell lengths	56.480, 166.760, 69.550
Unit cell angles	90.00, 97.60, 90.00

Refinement procedure

Resolution	19.910 - 2.900
R-factor	0.218
Rwork	0.218
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.300
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.910		3.000
High resolution limit [Å]	2.900	6.000	2.900
Rmerge	0.126	0.053	0.368
Number of reflections	27939
<I/σ(I)>	9.01	17	3.4
Completeness [%]	98.2	98.1	97.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	22-24% PEG-4000, 0.1M MES, 0.2M (NH4)2Ac, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K