4FA3

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54182
Spacegroup name	P 21 21 21
Unit cell lengths	57.127, 63.469, 96.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.680 - 2.200
R-factor	0.21115
Rwork	0.208
R-free	0.27808
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fgb
RMSD bond length	0.022
RMSD bond angle	1.848
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.680	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.096	0.342
Number of reflections	17915
<I/σ(I)>		1.9
Completeness [%]	97.6	93.5
Redundancy	2.9	2.4

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