1IGX

Crystal Structure of Eicosapentanoic Acid Bound in the Cyclooxygenase Channel of Prostaglandin Endoperoxide H Synthase-1.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2000-08-20
Detector	CUSTOM-MADE
Wavelength(s)	1.03320
Spacegroup name	P 65 2 2
Unit cell lengths	182.170, 182.170, 103.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.100
R-factor	0.23 *
Rwork	0.228
R-free	0.29600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1diy
RMSD bond length	0.010
RMSD bond angle	22.021 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.086	0.464
Number of reflections	17814 *
<I/σ(I)>	25.9	4.2
Completeness [%]	92.0 *	78 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	20 *	lithium chloride, sodium azide, citric acid, n-octyl-glucoside, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium citrate	0.64 (M)
2	1	drop		0.3-0.6 (M)
3	1	drop		1 (mM)
4	1	drop	beta-octylglucoside	0.33 (%(w/v))	pH6.5
5	1	reservoir	sodium citrate	0.64-0.84 (M)
6	1	reservoir		0.3-0.6 (M)
7	1	reservoir		1 (mM)