5IKQ

The Structure of Meclofenamic Acid Bound to Human Cyclooxygenase-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	120.509, 134.053, 179.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.199 - 2.410
R-factor	0.1728
Rwork	0.171
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.854
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	2.410
Number of reflections	56332
<I/σ(I)>	16
Completeness [%]	98.6
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	34% PAA 5100, 100mM HEPES, 20mM MgCl2