4RS0

Crystal Structure of Murine H90W Cyclooxygenase-2 Complexed with S-ibuprofen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	I 41 2 2
Unit cell lengths	173.207, 173.207, 204.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.275 - 2.807
R-factor	0.1735
Rwork	0.172
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nt1
RMSD bond length	0.002
RMSD bond angle	0.652
Data reduction software	HKL-2000
Data scaling software	XDS
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.275	2.910
High resolution limit [Å]	2.807	2.810
Rmerge	0.137	0.809
Number of reflections	38044
<I/σ(I)>	7.5	3
Completeness [%]	99.7	96.96
Redundancy	7.5	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	50 mM EPPS pH 8.0, 20~25% PEG MME 550, 80~120 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 291K