7JXT

Ovine COX-1 in complex with the subtype-selective derivative 2a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 65
Unit cell lengths	181.600, 181.600, 103.401
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.990 - 3.350
R-factor	0.2117
Rwork	0.210
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wbe
RMSD bond length	0.003
RMSD bond angle	0.635
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.470
High resolution limit [Å]	3.350	3.350
Rpim	0.069	0.436
Number of reflections	27285	1397
<I/σ(I)>	31.7	2.3
Completeness [%]	97.8	96.9
Redundancy	4.4	3.7
CC(1/2)	0.960	0.330

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	0.5-0.9 M LiCl, 0.7 M sodium citrate pH 6.5, 1 mM sodium azide and 0.3 %(w/v) beta-OG