3TK3

Cytochrome P450 2B4 mutant L437A in complex with 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	2011-07-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 3
Unit cell lengths	232.910, 232.910, 56.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.426 - 2.800
R-factor	0.1954
Rwork	0.193
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1suo
RMSD bond length	0.016
RMSD bond angle	1.356
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]	76.240	76.296	2.990
High resolution limit [Å]	2.800	8.980	2.800
Rmerge	0.201	0.080	0.857
Total number of observations		11712	49844
Number of reflections	84142
<I/σ(I)>	5.1	7	0.9
Completeness [%]	99.4	99.8	98.6
Redundancy	4.4	4.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M MES, 20% (w/v) PEG 8000, 0.2 M calcium acetate, pH 6.0, vapor diffusion, sitting drop, temperature 291K