4HMN

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-29
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54182
Spacegroup name	P 21 21 21
Unit cell lengths	57.956, 64.068, 96.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.530 - 2.400
R-factor	0.2223
Rwork	0.219
R-free	0.29656
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fgb
RMSD bond length	0.015
RMSD bond angle	1.780
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.530	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.068	0.246
Number of reflections	14191
<I/σ(I)>		2.8
Completeness [%]	97.6	90.7
Redundancy		2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	20% PEG3350, 0.2 M sodium acetate , VAPOR DIFFUSION, SITTING DROP, temperature 289K