5KIR

The Structure of Vioxx Bound to Human COX-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	126.989, 149.422, 185.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.029 - 2.697
R-factor	0.1801
Rwork	0.178
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hs5
RMSD bond length	0.005
RMSD bond angle	1.275
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]	2.690
Number of reflections	48415
<I/σ(I)>	17.9
Completeness [%]	100.0
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG400, ammonium phosphate, HEPES