2ILT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	200
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	I 2 3
Unit cell lengths	123.871, 123.871, 123.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	87.710 - 2.300
R-factor	0.212
Rwork	0.209
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.313
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]	87.710	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.067	0.023	0.470
Number of reflections	14223
<I/σ(I)>	13.7
Completeness [%]	100.0	99.7	100
Redundancy	10.5	10.7	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP