5QIJ

CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-10
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 41 2 2
Unit cell lengths	96.300, 96.300, 198.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.110 - 2.650
R-factor	0.212
Rwork	0.211
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1y5m
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.076	0.522
Number of reflections	26323
<I/σ(I)>	36.3	5.4
Completeness [%]	93.7	65.6
Redundancy	13.6	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	200 mM potassium formate, pH 7.3, 22% (W/V) PEG3350, 1.5 mM Zwittergent 3-12