8SC9

Structure of PPARG in complex with MTX-531

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000032
Spacegroup name	C 1 2 1
Unit cell lengths	93.205, 61.383, 118.741
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	33.220 - 1.855
R-factor	0.213
Rwork	0.212
R-free	0.24110
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.670
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.9)
Phasing software	BUSTER (2.11.8 (8-JUN-2022))
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.218	2.172
High resolution limit [Å]	1.855	1.855
Rmerge	0.058	0.907
Rmeas	0.063	0.982
Rpim	0.024	0.373
Number of reflections	35249	3526
<I/σ(I)>	14.4	2
Completeness [%]	63.4	17
Redundancy	6.8
CC(1/2)	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	2.2 M Ammonium Sulfate, 0.1 M BIS-TRIS-Propane pH 9.0