9NNM

Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide (compound 3f)

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	2011-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.729, 63.853, 124.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.530 - 1.700
R-factor	0.19238
Rwork	0.191
R-free	0.21671
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.012
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	0.110	0.040	0.856
Total number of observations	257449
Number of reflections	52144	2829	2585
<I/σ(I)>	6.6
Completeness [%]	100.0	99.8	100
Redundancy	4.9	4.7	4.6

Crystallization Conditions

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