7LRL

Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935))

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	2011-09-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.241, 63.532, 123.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.272 - 1.995
Rwork	0.219
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q9g
RMSD bond length	0.014
RMSD bond angle	1.619
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.300	2.030
High resolution limit [Å]	1.995	1.995
Number of reflections	31636	1293
<I/σ(I)>	12.6	1.9
Completeness [%]	98.8	83.2
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	18.5% PEG 3350, 0.4M Calcium Cl