5TTO

X-ray crystal structure of PPARgamma in complex with SR1643

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	93.110, 62.240, 118.880
Unit cell angles	90.00, 102.20, 90.00

Refinement procedure

Resolution	45.504 - 2.246
R-factor	0.2065
Rwork	0.204
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fur
RMSD bond length	0.004
RMSD bond angle	0.662
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.25)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.100	58.100	2.320
High resolution limit [Å]	2.246	8.980	2.250
Rmerge	0.053	0.068	0.205
Number of reflections	31321
<I/σ(I)>	15.3
Completeness [%]	98.0	26.9	99.7
Redundancy	4.7	3.2	4.6
CC(1/2)	0.998	0.986	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	2M ammonium sulfate