3OQ1

Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with Diarylsulfone 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	2005-06-11
Detector	ADSCQ315
Spacegroup name	P 1 21 1
Unit cell lengths	56.303, 153.398, 73.593
Unit cell angles	90.00, 92.40, 90.00

Refinement procedure

Resolution	38.000 - 2.600
R-factor	0.22395
Rwork	0.220
R-free	0.30761
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.718
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.042	66.372	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.068	0.031	0.406
Number of reflections	36893
<I/σ(I)>	16.2	20.7	1.7
Completeness [%]	96.3	88.6	95
Redundancy	3.5	3.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	289	16% PEG 3350, 0.1 M MES 6.4, vapor diffusion, temperature 289K