5JVY

Crystal structure of 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	121.098, 131.929, 180.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.360
R-factor	0.1715
Rwork	0.169
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hs5
RMSD bond length	0.003
RMSD bond angle	0.712
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]	2.360
Number of reflections	59557
<I/σ(I)>	16.6
Completeness [%]	99.6
Redundancy	4.2

Crystallization Conditions

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