1PXX

CRYSTAL STRUCTURE OF DICLOFENAC BOUND TO THE CYCLOOXYGENASE ACTIVE SITE OF COX-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 2
Unit cell lengths	181.145, 135.090, 124.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.900
Rwork	0.254
R-free	0.30200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008 *
RMSD bond angle	1.500 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.161 *
Total number of observations	362090 *
Number of reflections	67852
<I/σ(I)>	4.7	3.7
Completeness [%]	99.9	100
Redundancy	5.3	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	Gierse, J.K., (1995) Biochem. J., 305, 479. *