2FDW

Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (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	69.746, 157.564, 103.789
Unit cell angles	90.00, 91.88, 90.00

Refinement procedure

Resolution	34.590 - 2.050
R-factor	0.207
Rwork	0.205
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z10
RMSD bond length	0.006
RMSD bond angle	1.230
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]	34.590	2.050
High resolution limit [Å]	2.050	2.000
Number of reflections	150460
<I/σ(I)>		1.1
Completeness [%]	98.6	88.3
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Polyethylene Glycol2000, Monomethyl Ether, TRIS, AMMONIUM SULFATE, ANAPOE-X-405 , pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K