4PH9

The structure of Ibuprofen bound to cyclooxygenase-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-12
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97590
Spacegroup name	I 2 2 2
Unit cell lengths	120.941, 132.228, 180.462
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.550 - 1.810
R-factor	0.162
Rwork	0.160
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hs5
RMSD bond length	0.013
RMSD bond angle	1.310
Data reduction software	HKL-2000 (v704u)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.875
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.056	0.044	0.404
Total number of observations	605910
Number of reflections	128926
<I/σ(I)>	13.6		2.49
Completeness [%]	98.4	98.5	90.8
Redundancy	4.7	5.2	2.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	23-34% PAA-5100, 100mM HEPES (pH 7.5), 20mM MgCl2, 0.6% BoG