5JW1

Crystal structure of Celecoxib bound to S121P murine COX-2 mutant

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	2014-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	I 2 2 2
Unit cell lengths	120.362, 132.198, 180.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.822
R-factor	0.1913
Rwork	0.189
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hs5
RMSD bond length	0.005
RMSD bond angle	0.773
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.820
Number of reflections	34837
<I/σ(I)>	11.8
Completeness [%]	97.8
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	23-34% PAA 5100, 100mM HEPES, 20mM MgCl2