5IKT

The Structure of Tolfenamic Acid Bound to Human Cyclooxygenase-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	PIXEL
Collection date	2015-08-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	I 2 2 2
Unit cell lengths	126.669, 149.759, 185.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.972 - 2.451
R-factor	0.1815
Rwork	0.179
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.828
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.450
Number of reflections	64987
<I/σ(I)>	19.2
Completeness [%]	99.8
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	32% PEG 400, 100 mM HEPES, 300mM ammonium phosphate