3ITD

Crystal structure of an inactive 17beta-Hydroxysteroid dehydrogenase (Y167F mutated form) from fungus Cochliobolus lunatus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-06-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	I 41 2 2
Unit cell lengths	67.790, 67.790, 269.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.900 - 1.890
R-factor	0.1686
Rwork	0.168
R-free	0.18906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3is3
RMSD bond length	0.015
RMSD bond angle	1.289
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0094)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.100	2.000
High resolution limit [Å]	1.890	1.890
Rmerge	0.082	0.345
Number of reflections	25756
<I/σ(I)>	15.8	5.2
Completeness [%]	100.0	100
Redundancy	7.2	7.1

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, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K