3KK6

Crystal Structure of Cyclooxygenase-1 in complex with celecoxib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 65
Unit cell lengths	181.035, 181.035, 102.698
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.415 - 2.750
R-factor	0.2083
Rwork	0.207
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q4g
RMSD bond length	0.009
RMSD bond angle	1.013
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (1.3.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.750	5.920	2.750
Rmerge	0.079	0.038	0.547
Number of reflections	49685
<I/σ(I)>	12.4
Completeness [%]	99.6	99.7	96.2
Redundancy	7.4	7.5	4.9

Crystallization Conditions

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