3HFG

Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Sulfonyl-piperazine Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-27
Detector	RIGAKU SATURN 92
Spacegroup name	P 1 21 1
Unit cell lengths	56.438, 152.670, 74.203
Unit cell angles	90.00, 92.41, 90.00

Refinement procedure

Resolution	28.233 - 2.300
R-factor	0.234
Rwork	0.231
R-free	0.28500
Structure solution method	Rigid Body Refinement
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.091	0.045	0.928
Number of reflections	54010
<I/σ(I)>	10.318
Completeness [%]	98.2	98.4	97.1
Redundancy	2.6	3.1	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	291	16.4 % PEG 3350, 100 mM MES pH 7.1, vapor diffusion, hanging drop, temperature 291K