7N3L

Co-complex CYP46A1 with 0420 (compound 6)

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	2012-05-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.494, 63.679, 124.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.436 - 1.631
Rwork	0.167
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lrl
RMSD bond length	0.013
RMSD bond angle	1.816
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.104	0.980
Number of reflections	58262	5648
<I/σ(I)>	18.2	2.2
Completeness [%]	99.2	99
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	17.5% PEG 3350, 0.4M Calcium chloride