1PQ2

Crystal Structure of Human Drug Metabolizing Cytochrome P450 2C8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-12-13
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.08
Spacegroup name	C 1 2 1
Unit cell lengths	105.988, 137.405, 97.322
Unit cell angles	90.00, 112.51, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.248
Rwork	0.248
R-free	0.28400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n6b
RMSD bond length	0.009 *
RMSD bond angle	1.600 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	2.670
High resolution limit [Å]	2.700 *	2.600
Rmerge	0.055 *	0.512 *
Total number of observations	79013 *
Number of reflections	34573 *
<I/σ(I)>	10.9	1.3
Completeness [%]	97.5 *	97.9 *
Redundancy	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	24 *	ETHANOL, PEG 4000, HEPES, SODIUM CHLORIDE, CYMAL-6 , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	CYMAL-6 detergent	1.12 (mM)
10	1	drop	HEPES	100 (mM)	pH7.5
11	1	drop	ethanol	15 (%)
12	1	drop	PEG4000	10 (%)
2	1	reservoir	potassium phosphate	40 (mM)	pH7.4
3	1	reservoir		400 (mM)
4	1	reservoir	EDTA	0.8 (mM)
5	1	reservoir	dithiothreitol	0.16 (mM)
6	1	reservoir	glycerol	16 (%)
7	1	reservoir	HEPES	100 (mM)	pH7.5
8	1	reservoir	ethanol	15 (%)
9	1	reservoir	PEG4000	10 (%)