4XTA

MECHANISMS OF PPARgamma ACTIVATION BY NON-STEROIDAL ANTI-INFLAMMATORY DRUGS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.4586
Spacegroup name	C 1 2 1
Unit cell lengths	92.400, 62.120, 117.180
Unit cell angles	90.00, 101.02, 90.00

Refinement procedure

Resolution	45.040 - 2.500
R-factor	0.2153
Rwork	0.212
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.240	45.240	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.057	0.033	0.496
Rmeas	0.069
Rpim	0.038	0.030	0.024
Total number of observations	65322	1801	9280
Number of reflections	21967
<I/σ(I)>	11	26.3	2
Completeness [%]	96.8	86.8	94.8
Redundancy	3	2.8	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1 M sodium citrate, 0.1 M HEPES pH 7.5, and 10 mM MgCl2