8ATZ

Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2).

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	2021-12-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00002
Spacegroup name	P 43 21 2
Unit cell lengths	65.515, 65.515, 157.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.330 - 1.950
R-factor	0.1991
Rwork	0.197
R-free	0.24480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tsg
RMSD bond length	0.014
RMSD bond angle	1.350
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.330	46.330	2.020
High resolution limit [Å]	1.950	7.550	1.950
Rmerge	0.068	0.039	0.989
Rmeas	0.073	0.041	1.080
Rpim	0.022	0.012	0.312
Number of reflections	25916	554	2487
<I/σ(I)>	14.1		2
Completeness [%]	100.0	99.6	100
Redundancy	11.1	9.9	11.6
CC(1/2)	0.999	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	1.6 M ammonium sulfate, 0.1 M tris pH 7.5