9NNA

Crystal structure of CYP46A1 with [(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone (compound 3k)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.478, 63.633, 124.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.670
R-factor	0.17214
Rwork	0.170
R-free	0.20739
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.061
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.670	4.530	1.670
Rmerge	0.102	0.035	0.751
Total number of observations	375606
Number of reflections	54937	2987	2541
<I/σ(I)>	9.5
Completeness [%]	99.6	99.9	94.6
Redundancy	6.8	6.7	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	18.5% PEG3350, 0.4 M calcium chloride