3N8Y

Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-25
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 65
Unit cell lengths	182.327, 182.327, 103.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.840 - 2.600
R-factor	0.184
Rwork	0.184
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4g
RMSD bond length	0.006
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.840	2.670
High resolution limit [Å]	2.600	2.600
Rmerge	0.077
Number of reflections	58765
<I/σ(I)>	23.7391
Completeness [%]	98.0	79.3
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	273	SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K