1HT5

THE 2.75 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH METHYL ESTER FLURBIPROFEN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2000-10-12
Detector	MARRESEARCH
Wavelength(s)	0.9
Spacegroup name	I 2 2 2
Unit cell lengths	98.888, 209.450, 223.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.890 - 2.750
R-factor	0.223
Rwork	0.223
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cqe
RMSD bond length	0.008
RMSD bond angle	21.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.890	2.920
High resolution limit [Å]	2.750	2.750
Rmerge	0.060	0.189
Total number of observations	217384 *
Number of reflections	53357
<I/σ(I)>	13.69
Completeness [%]	88.2	94 *
Redundancy	4.07	4.07

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	4 *	or 18 degrees centigrade *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG4000	1.5-3 (%)
2	1	drop		50-125 (mM)
3	1	reservoir	PEG4000	4-6.5 (%)