2IRW

Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	184.537, 184.537, 558.052
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	182.570 - 3.100
R-factor	0.239
Rwork	0.237
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.247
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	182.570	50.000	3.210
High resolution limit [Å]	3.100	6.670	3.100
Rmerge	0.113	0.041	0.477
Number of reflections	66694
<I/σ(I)>	7.2
Completeness [%]	100.0	99.9	100
Redundancy	5.6	5.3	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION			VAPOR DIFFUSION