3PDJ

Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with 4,4-Disubstituted Cyclohexylbenzamide Inhibitor

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	2006-01-24
Detector	ADSCQ315
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	107.044, 107.044, 132.918
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	92.848 - 2.300
R-factor	0.2122
Rwork	0.211
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.386
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.848	92.848	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.063	0.030	0.486
Total number of observations		12973	61866
Number of reflections	39634
<I/σ(I)>	23.3	20	1.5
Completeness [%]	99.9	96.6	100
Redundancy	10.5	9.7	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	289	19% PEG 3350, 0.1 M MES 6.4, vapor diffusion, temperature 289K