7LS3

Co-complex CYP46A1 with 8114 (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	2011-03-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	58.349, 63.603, 123.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.250 - 2.150
R-factor	0.197
Rwork	0.194
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q9g
RMSD bond length	0.011
RMSD bond angle	1.507
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.250	2.190
High resolution limit [Å]	2.150	2.150
Number of reflections	23172	1178
<I/σ(I)>	12.8	1.8
Completeness [%]	96.0
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	17.% PEG 3350, 0.35M Calcium Cl