4ENH

Crystal Structure of Human Cytochrome P450 CYP46A1 with Fluvoxamine Bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-14
Detector	ADSC QUANTUM 315
Wavelength(s)	1.09717
Spacegroup name	I 41 2 2
Unit cell lengths	121.130, 121.130, 141.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.570 - 2.500
R-factor	0.2133
Rwork	0.210
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q9f
RMSD bond length	0.010
RMSD bond angle	1.185
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.129	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.101	0.600
Number of reflections	18625
<I/σ(I)>	6.2	1.3
Completeness [%]	100.0	100
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	290	Crystals were grown after mixing 1 ul of an ~40 mg/ml P450 solution with 1 ul of precipitant solution (15% PEG 8000, 50 M FLX, 50 mM potassium phosphate, 20% glycerol), pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 290K