3FCO

Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase 1 (11b-HSD1) in Complex with Benzamide 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	2005-11-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	109.185, 109.185, 135.869
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	94.490 - 2.650
R-factor	0.224
Rwork	0.222
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.035
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.557	94.490	2.790
High resolution limit [Å]	2.650	8.380	2.650
Rmerge	0.064	0.031	0.361
Total number of observations		4856	28606
Number of reflections	27575
<I/σ(I)>	7.187	19.2	2
Completeness [%]	99.4	83.8	100
Redundancy	6.9	6	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	289	36% P400, 0.1 M Tris 8.5, vapor diffusion, temperature 289K