4WNV

Human Cytochrome P450 2D6 Quinine Complex

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	2011-07-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.097173
Spacegroup name	P 21 21 21
Unit cell lengths	57.569, 192.699, 249.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.426 - 2.350
R-factor	0.204
Rwork	0.202
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tbg
RMSD bond length	0.008
RMSD bond angle	1.031
Data scaling software	Aimless (0.2.17)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.740	38.740	2.390
High resolution limit [Å]	2.350	12.870	2.350
Rmerge	0.060	0.037	0.225
Rpim	0.037	0.025	0.135
Total number of observations	401591	2439	20797
Number of reflections	114948
<I/σ(I)>	16.8	30.6	6.2
Completeness [%]	98.4	92.1	99.6
Redundancy	3.5	3.2	3.6
CC(1/2)	0.995	0.996	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG3350, SODIUM ACETATE, SODIUM CACODYLATE, POTASSIUM PHOSPHATE, SODIUM CHLORIDE, ZINC CHLORIDE, GLYCEROL, BETA-MERCAPTOETHANOL, THIORIDAZINE, HEGA-10, FACIAL AMPHIPHILE 231_CHOL. Quinine was added to the mother liquor after crystallization of the P450 2D6 thiordidazine complex.