3IBD

Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-19
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	C 1 2 1
Unit cell lengths	89.573, 55.740, 99.090
Unit cell angles	90.00, 96.51, 90.00

Refinement procedure

Resolution	98.450 - 2.000
R-factor	0.181
Rwork	0.178
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ENSEMBLE OF PDB ID 2Q6N (A CHAIN) 1suo 2bdm 3G5N (A CHAIN) EACH WITH RESIDUES 101-120 205-232 OMITTED
RMSD bond length	0.018
RMSD bond angle	1.767
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.451	2.110
High resolution limit [Å]	1.998	2.000
Rmerge	0.131	0.487
Number of reflections	32536
<I/σ(I)>	11.8	1.4
Completeness [%]	98.3	88.1
Redundancy	6.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5	291	0.1 M sodium acetate (pH 5.5), 0.2 M potassium thiocyanate, 10% (w/v) PEG 1000, 10% (w/v) PEG 8000, vapor diffusion, sitting drop, temperature 291K