2IPJ

Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone

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
Detector	MAR CCD 130 mm
Wavelength(s)	1.000
Spacegroup name	H 3 2
Unit cell lengths	144.788, 144.788, 203.885
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.980 - 1.800
Rwork	0.204
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hdj
RMSD bond length	0.012
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.980	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.068	0.278
Number of reflections	75736
<I/σ(I)>	18.29	4.4
Completeness [%]	99.7	97.6
Redundancy	7.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.6	277	PEG-4000 22%, 0.1M NaCitrate, pH 5.6, hanging drop, temperature 277K
1	hanging drop	5.6	277	PEG-4000 22%, 0.1M NaCitrate, pH 5.6, hanging drop, temperature 277K
1	hanging drop	5.6	277	PEG-4000 22%, 0.1M NaCitrate, pH 5.6, hanging drop, temperature 277K