5F19

The Crystal Structure of Aspirin Acetylated 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	2014-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	114.200, 130.130, 178.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.882 - 2.040
R-factor	0.1715
Rwork	0.168
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hs5
RMSD bond length	0.003
RMSD bond angle	0.740
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9-1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.990	53.990	2.080
High resolution limit [Å]	2.040	10.600	2.040
Rmerge	0.090	0.036	0.527
Rpim	0.054	0.022	0.330
Total number of observations	269307	2241	11894
Number of reflections	79456
<I/σ(I)>	8.8	19.5	2.2
Completeness [%]	94.4	94.5	88.6
Redundancy	3.4	3.5	2.9
CC(1/2)	0.995	0.996	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	23-34% PAA-5100, 100mM HEPES (pH 7.5), 20mM MgCl2, 0.6% BoG