6BWW

Crystal structure of an acetate and Cymal-5 bound cytochrome P450 2B4 F429H mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-13
Detector	RAYONIX MX300HE
Wavelength(s)	0.97852
Spacegroup name	P 31 2 1
Unit cell lengths	93.185, 93.185, 151.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.590 - 2.100
R-factor	0.1872
Rwork	0.185
R-free	0.20560
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.062	0.035	0.410
Total number of observations	277140
Number of reflections	44827	2399	2213
<I/σ(I)>	15.6
Completeness [%]	99.6	97.9	99.5
Redundancy	6.2	5.6	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		277	mixing 2 ul of protein and 2 ul of reservoir solution containing 0.2 M magnesium acetate, 0.1 M cacodylate pH 6.5, 10-15% PEG 3350, and to each drop add 0.4 ul of 10% Anapoe-C10E9