2FDU

Microsomal P450 2A6 with the inhibitor N,N-Dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	69.809, 157.698, 103.886
Unit cell angles	90.00, 92.23, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.188
Rwork	0.186
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z10
RMSD bond length	0.020
RMSD bond angle	1.760
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.038	0.562
Number of reflections	192004
<I/σ(I)>	13.4	1.3
Completeness [%]	92.4	58.8
Redundancy		2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	Polyethylene Glycol 2000 Monomethyl Ether, TRIS, AMMONIUM SULFATE, ANAPOE-X-405, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K