3N8W

Crystal Structure of R120Q/Native Cyclooxygenase-1 Heterodimer mutant in complex with Flurbiprofen

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	182.483, 182.483, 103.095
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.910 - 2.750
R-factor	0.179
Rwork	0.178
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4g
RMSD bond length	0.007
RMSD bond angle	1.131
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]	46.910	2.820
High resolution limit [Å]	2.750	2.750
Rmerge	0.075
Number of reflections	50497
<I/σ(I)>	24.333
Completeness [%]	99.2	87.4
Redundancy	7.2

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