3LN0

Structure of compound 5c-S bound at the active site of COX-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	CCD
Collection date	2000-05-23
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	181.015, 135.201, 124.291
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.200
R-factor	0.21199
Rwork	0.209
R-free	0.23763
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.137
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	144570
<I/σ(I)>	13.8	2.3
Completeness [%]	93.8	92.2
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP