3E6I

Human cytochrome P450 2E1 in complex with the inhibitor indazole

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	2008-03-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97900
Spacegroup name	P 43
Unit cell lengths	71.083, 71.083, 225.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.780 - 2.200
R-factor	0.223
Rwork	0.220
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p85
RMSD bond length	0.013
RMSD bond angle	1.621
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.510	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.338
Number of reflections	56268
<I/σ(I)>	15.5	3.5
Completeness [%]	99.7	99.3
Redundancy	5.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	11% v/v isopropanol, 6% PEG MME 2000, 0.1M Na HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K