3R1A

Closed crystal structure of cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene

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	2010-01-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	134.381, 144.549, 229.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.930 - 3.500
R-factor	0.2097
Rwork	0.206
R-free	0.28490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1suo
RMSD bond length	0.004
RMSD bond angle	0.889
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	229.275	115.935	3.690
High resolution limit [Å]	3.500	11.070	3.500
Rmerge	0.156	0.048	0.577
Total number of observations		6420	20120
Number of reflections	51302
<I/σ(I)>	6.5	11	1.3
Completeness [%]	90.2	99.2	77.3
Redundancy	3.2	3.3	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	0.1 M magnesium formate, 15% (w/v) PEG 3350, pH 7.4, vapor diffusion, sitting drop, temperature 291K