4WNT

Human Cytochrome P450 2D6 Ajmalicine 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 2
Unit cell lengths	57.310, 126.810, 191.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.667 - 2.600
R-factor	0.1938
Rwork	0.192
R-free	0.23660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tda
RMSD bond length	0.009
RMSD bond angle	1.135
Data scaling software	SCALA (3.3.16)
Refinement software	PHENIX (1.9)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.012	45.865	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.073	0.024	0.491
Rmeas	0.087
Rpim	0.047	0.016	0.313
Total number of observations	138204	4491	19473
Number of reflections	42976
<I/σ(I)>	10.8	26.5	2.6
Completeness [%]	98.0	97.9	96.6
Redundancy	3.2	3	3.2

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