3BYZ

2-Amino-1,3-thiazol-4(5H)-ones as Potent and Selective 11-Hydroxysteroid Dehydrogenase Type 1 Inhibitors

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	2004-12-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	49.036, 138.480, 155.022
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.690
R-factor	0.2223
Rwork	0.218
R-free	0.29333
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.310
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.690	2.700
Rmerge	0.135	0.869
Number of reflections	30027
<I/σ(I)>	5.6	2
Completeness [%]	99.6	99.6
Redundancy		6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	25% PEG3350, 0.1M NaCitrate, 0.2M AmAc, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K