3H6K

Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an Ortho-chlro-sulfonyl-piperazine Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-27
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	56.198, 152.007, 74.543
Unit cell angles	90.00, 92.41, 90.00

Refinement procedure

Resolution	31.471 - 2.187
R-factor	0.194
Rwork	0.190
R-free	0.27500
RMSD bond length	0.006
RMSD bond angle	1.088
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.187	4.740	2.187
Rmerge	0.065	0.032	0.373
Number of reflections	51709
<I/σ(I)>	15.173
Completeness [%]	80.9	95.1	84.3
Redundancy	2.4	2.6	2.2

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