6T6B

Crystal structure of PPARgamma in complex with compound 16 (MF27)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 41 21 2
Unit cell lengths	62.542, 62.542, 166.861
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.220 - 2.800
R-factor	0.2341
Rwork	0.232
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6avi
RMSD bond length	0.010
RMSD bond angle	1.129
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.220	44.220	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.088	0.022	0.993
Rmeas	0.102	0.024	1.154
Rpim	0.037	0.009	0.428
Number of reflections	8762	329	1246
<I/σ(I)>	15.8		1.9
Completeness [%]	99.9	99.3	99.8
Redundancy	7	6	7
CC(1/2)	0.999	1.000	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	33% PEG 3350, 0.15 M sodium citrate and 0.1 M tris, pH 8.0