6OFY

Crystal Structure of Arachidonic Acid bound to V349I murine COX-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	93.15
Detector technology	CCD
Collection date	2007-07-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9777
Spacegroup name	I 2 2 2
Unit cell lengths	123.150, 135.100, 182.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.294 - 2.200
R-factor	0.1636
Rwork	0.162
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3HS5 molecule A
RMSD bond length	0.009
RMSD bond angle	0.931
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.294	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.068	0.381
Number of reflections	77261	7662
<I/σ(I)>	6.87
Completeness [%]	99.7	99.87
Redundancy	2	2
CC(1/2)	0.987	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296.15	Polyacrylic Acid 5100 HEPES, pH 7.5 magnesium chloride