3RR3

Structure of (R)-flurbiprofen bound to mCOX-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	180.615, 134.549, 122.775
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.925 - 2.842
R-factor	0.199
Rwork	0.197
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.232
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall
Low resolution limit [Å]	29.925
High resolution limit [Å]	2.842
Number of reflections	62162

Crystallization Conditions

crystal ID	method	pH	temperature	details
1