6Y3U

Crystal structure of PPARgamma in complex with compound (R)-16

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	2020-02-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99998
Spacegroup name	P 41 21 2
Unit cell lengths	62.059, 62.059, 167.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.880 - 2.620
R-factor	0.2083
Rwork	0.206
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6avi
RMSD bond length	0.010
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.880	43.880	2.760
High resolution limit [Å]	2.620	8.290	2.620
Rmerge	0.058	0.031	0.932
Rmeas	0.067	0.034	1.070
Rpim	0.025	0.013	0.383
Number of reflections	10478	397	1485
<I/σ(I)>	15.3
Completeness [%]	99.8	96.4	100
Redundancy	7.1	6	7.6
CC(1/2)	0.999	0.999	0.742

Crystallization Conditions

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