9NNI

Crystal structure of CYP46A1 with cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone (compound 2b)

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	2011-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.463, 63.777, 124.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.410 - 1.700
R-factor	0.19794
Rwork	0.197
R-free	0.22179
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.158
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.104	0.053	0.930
Total number of observations	273894
Number of reflections	51719	2780	2551
<I/σ(I)>	9.8
Completeness [%]	99.8	98.5	100
Redundancy	5.3	5.3	4.8

Crystallization Conditions

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