1DT6

STRUCTURE OF MAMMALIAN CYTOCHROME P450 2C5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-04-01
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	74.700, 132.000, 172.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 3.000
R-factor	0.241
Rwork	0.238
R-free	0.31300
RMSD bond length	0.009 *
RMSD bond angle	0.009
Data reduction software	DENZO
Data scaling software	SCALA
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	3.100
High resolution limit [Å]	3.000	3.000
Rmerge	0.058	0.318
Total number of observations	63981 *
Number of reflections	16332 *
<I/σ(I)>	4.7
Completeness [%]	97.1	75.6
Redundancy	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5	297	2.5 M ammonium sulphate, 0.1 M sodium cacodylate, 2.4mM CYMAL-5, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 24K
1	Vapor diffusion *	6.5	297	2.5 M ammonium sulphate, 0.1 M sodium cacodylate, 2.4mM CYMAL-5, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 24K
1	Vapor diffusion *	6.5	297	2.5 M ammonium sulphate, 0.1 M sodium cacodylate, 2.4mM CYMAL-5, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 24K
1	Vapor diffusion *	6.5	297	2.5 M ammonium sulphate, 0.1 M sodium cacodylate, 2.4mM CYMAL-5, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 24K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	40 (mg/ml)
2	1	reservoir	ammonium sulfate	2.5 (M)
3	1	reservoir	sodium cacodylate	0.1 (M)
4	1	reservoir	CYMAL-5	2.4 (mM)