7N6F

Co-complex CYP46A1 with compound 3f

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	2015-01-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	57.943, 63.585, 123.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.810 - 1.400
Rwork	0.160
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lrl
RMSD bond length	0.013
RMSD bond angle	1.903
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]	50.000	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.020	0.227
Number of reflections	81954	5294
<I/σ(I)>	31.95	2.8
Completeness [%]	90.4	55.3
Redundancy	6.4
CC(1/2)		0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.4M CaCl2, 10-20% PEG3350