3QWH

Crystal structure of the 17beta-hydroxysteroid dehydrogenase from Cochliobolus lunatus in complex with NADPH and kaempferol

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	CCD
Collection date	2008-08-05
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	62.950, 116.640, 70.240
Unit cell angles	90.00, 102.54, 90.00

Refinement procedure

Resolution	39.100 - 2.620
R-factor	0.17188
Rwork	0.168
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qwf
RMSD bond length	0.010
RMSD bond angle	1.246
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0094)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.100	2.750
High resolution limit [Å]	2.610	2.610
Rmerge	0.061	0.187
Number of reflections	28133
<I/σ(I)>	12.5	5
Completeness [%]	93.9	75.5
Redundancy	3.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	293	30% (W/V) PEG 2000 MME, 0.1M KCNS, 15% (V/V) Crystals soaked in: 30% (W/V) PEG 2000 MME, 0.1M KCNS, 15% (V/V)ETHYLENE GLYCOLE, 5% (V/V) DMSO, 2MM KAEMPFEROL, PH 7.9, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K