1HT8

THE 2.7 ANGSTROM RESOLUTION MODEL OF OVINE COX-1 COMPLEXED WITH ALCLOFENAC

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	2000-03-13
Detector	MARRESEARCH
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	99.149, 208.450, 222.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 2.690
R-factor	0.211
Rwork	0.211
R-free	0.24200
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]	19.920	2.860
High resolution limit [Å]	2.690	2.690
Rmerge	0.046	0.125
Total number of observations	408172 *
Number of reflections	62943
<I/σ(I)>	26.4
Completeness [%]	98.2	87 *
Redundancy	6.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting 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 (%)