3NT1

High resolution structure of naproxen:COX-2 complex.

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	2010-03-14
Detector	MAR CCD 300 mm
Wavelength(s)	0.97856
Spacegroup name	I 2 2 2
Unit cell lengths	122.295, 133.233, 181.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.730
R-factor	0.16799
Rwork	0.167
R-free	0.18625
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.076
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.790
High resolution limit [Å]	1.730	1.730
Number of reflections	150576
<I/σ(I)>	23.3	2
Completeness [%]	98.6	97.8
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	MMP550, MgCl2, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 291K