4EJH

Human Cytochrome P450 2A13 in complex with 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-26
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1
Unit cell lengths	71.678, 119.269, 153.665
Unit cell angles	100.59, 101.86, 93.56

Refinement procedure

Resolution	69.770 - 2.350
R-factor	0.217
Rwork	0.214
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CYP2A6 WITH COUMARIN (PDB 1Z10) AND CYP2A13 WITH NICOTINE MOLECULE G (PDB 4EJG)
RMSD bond length	0.019
RMSD bond angle	1.694
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER (MR)
Refinement software	REFMAC (6.1.13)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.580	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.073	0.491
Number of reflections	198013
<I/σ(I)>	9.3	2.4
Completeness [%]	97.5	96.7
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% PEG 3350, 0.175 M Tris, and 0.2 M ammonium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K