3EY4

Further studies with the 2-amino-1,3-thiazol-4(5H)-one class of 11-hydroxysteroid dehydrogenase type 1 (11-HSD1) inhibitors: Reducing pregnane X receptor (PXR) activity and exploring activity in a monkey pharmacodynamic model

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	49.043, 138.482, 155.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.000
Rwork	0.219
R-free	0.31900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.853
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.900	6.240	2.900
Rmerge	0.113	0.041	0.614
Number of reflections	24635
<I/σ(I)>	12.014
Completeness [%]	97.6	99.7	83.2
Redundancy	4.3	4.3	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	PEG 3350 25%, Na Citrate 0.1M, ammonium acetate 0.2M, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K