4FIZ

Crystal structure of the binary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Apo form) and coumestrol

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	2010-05-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	I 41 2 2
Unit cell lengths	67.920, 67.920, 267.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.900
R-factor	0.15641
Rwork	0.156
R-free	0.17185
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is3
RMSD bond length	0.009
RMSD bond angle	1.299
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	3.200
Number of reflections	24719
<I/σ(I)>	11.8	3.2
Completeness [%]	97.4	82.7
Redundancy	4.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	20% (W/V) PEG 6000, 20% (V/V) Glycerol, 0.1 M Tris Soaked for 24 hours with: 20% (W/V) PEG 6000, 20% (V/V) Glycerol, 0.1 M Tris 2 mM coumestrol. 5% DMSO in the soaking solution, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K