6CSB

V308E mutant of cytochrome P450 2D6 complexed with thioridazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-10
Detector	RAYONIX MX300HE
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	57.738, 191.999, 250.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 2.394
R-factor	0.1948
Rwork	0.193
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tbg
RMSD bond length	0.008
RMSD bond angle	1.024
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	152.780	2.440
High resolution limit [Å]	2.394	2.400
Rmerge	0.089	0.635
Number of reflections	105941
<I/σ(I)>	19.4	2.1
Completeness [%]	95.5
Redundancy	6.1	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	mixing 1.5 ul of the protein solution, 0.25 ul 70 mM HEGA-10, and 0.3 ul of the reservoir solution containing 10-20% of PEG 400, 0.1 M cacodylate, pH 7.0, 2 mM ZnSO4, and 200 mM MgAc2