4WNU

Human Cytochrome P450 2D6 Quinidine 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	57.340, 192.114, 250.749
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.038 - 2.260
R-factor	0.1918
Rwork	0.190
R-free	0.23180
Starting model (for MR)	3tbg
RMSD bond length	0.008
RMSD bond angle	1.050
Data scaling software	Aimless (0.2.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.720	38.720	2.300
High resolution limit [Å]	2.260	12.380	2.260
Rmerge	0.056	0.040	0.391
Rpim	0.032	0.026	0.214
Total number of observations	535220	3081	27521
Number of reflections	128917
<I/σ(I)>	17.3	35.3	4
Completeness [%]	98.7	94.3	99.8
Redundancy	4.2	3.5	4.3
CC(1/2)	0.998	0.996	0.921

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. Quinidine was added to the mother liquor after crystallization of the P450 2D6 thiordidazine complex.