4IJU

Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-02
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.400, 94.200, 167.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.330 - 2.350
R-factor	0.183
Rwork	0.182
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xu7
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	HKL-2000 ((DENZO))
Data scaling software	HKL-2000 ((SCALEPACK))
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.052	0.131
Number of reflections	50073
<I/σ(I)>	32.9	9.8
Completeness [%]	99.7	97.4
Redundancy	6.4	4.2

Crystallization Conditions

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