3TBG

Human cytochrome P450 2D6 with two thioridazines bound in active site

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	2011-03-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	57.190, 191.960, 249.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.900 - 2.100
R-factor	0.222
Rwork	0.222
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qm4
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.957	2.150
High resolution limit [Å]	2.040	2.040
Rmerge	0.088	0.352
Number of reflections	174399
<I/σ(I)>	4.8	1.5
Completeness [%]	99.8	100
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG3350, sodium acetate, sodium cacodylate, potassium phosphate, sodium chloride, zinc chloride, glycerol, beta-mercaptoethanol, thioridazine, HEGA-10, facial amphiphile 231_CHOL, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K