4FJ1

Crystal Structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and genistein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-07-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.2
Spacegroup name	P 1 21 1
Unit cell lengths	62.370, 113.890, 69.400
Unit cell angles	90.00, 102.73, 90.00

Refinement procedure

Resolution	46.700 - 2.300
R-factor	0.16102
Rwork	0.159
R-free	0.19881
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qwi
RMSD bond length	0.010
RMSD bond angle	1.391
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.450
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.247
Number of reflections	40171
<I/σ(I)>	14.51	4.84
Completeness [%]	95.6	94.9
Redundancy	2.7	2.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	30% (W/v) PEG 2000 MME, 0.1M KCNS, 5 mM NADP Crystals soaked for 24 hours in: 30% (W/v) PEG 2000 MME, 0.1M KCNS, 1 mM NADP, 5% (V/V) DMSO, 2 mM genistein , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K