3D4N

Crystal Structure of Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) in Complex with Sulfonamide 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	2005-03-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	56.619, 153.759, 73.908
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	76.920 - 2.500
R-factor	0.228
Rwork	0.227
R-free	0.25900
RMSD bond length	0.005
RMSD bond angle	1.107
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.923	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.123	0.164
Number of reflections	40775
<I/σ(I)>	3.8	4.2
Completeness [%]	93.7	89.7
Redundancy	2.5	2.5

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