9NNO

Crystal structure of CYP46A1 with N-[6-(1,3-oxazol-5-yl)-4-(trifluoromethyl)pyridin-2-yl]cyclopropanecarboxamide (compound 4l)

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	2012-02-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.294, 63.511, 123.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.270 - 1.800
R-factor	0.19061
Rwork	0.189
R-free	0.21475
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.049
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.098	0.034	0.946
Total number of observations	283935
Number of reflections	43035	2351	2105
<I/σ(I)>	9.2
Completeness [%]	99.6	99.9	98.5
Redundancy	6.6	6.4	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18.5% PEG3350, 0.4 M calcium chloride