3UAS

Cytochrome P450 2B4 covalently bound to the mechanism-based inactivator 9-ethynylphenanthrene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OTHER
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-05
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	90.155, 90.155, 148.623
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	78.080 - 2.939
R-factor	0.2455
Rwork	0.243
R-free	0.29610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1suo
RMSD bond length	0.006
RMSD bond angle	0.952
Data reduction software	XPREP (2008/2 for Windows)
Data scaling software	SAINT
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.080	53.830	2.960
High resolution limit [Å]	2.939	8.280	2.939
Rmerge	0.128	0.046	0.395
Number of reflections	15444	774	174
<I/σ(I)>	12.73	30.91	2.14
Completeness [%]	99.8	98.9	92.6
Redundancy	7.4	7.55	3.61

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1 M Tris, 20% (w/v) PEG 3000, 0.2 M calcium acetate, pH 7.0, vapor diffusion, sitting drop, temperature 291K