8DSY

PPARg bound to inverse agonist H3B-343

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2017-08-20
Detector	MAR scanner 300 mm plate
Wavelength(s)	.9786
Spacegroup name	C 1 2 1
Unit cell lengths	91.758, 63.503, 118.333
Unit cell angles	90.00, 101.40, 90.00

Refinement procedure

Resolution	49.510 - 2.950
R-factor	0.2032
Rwork	0.198
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2prg
RMSD bond length	0.011
RMSD bond angle	1.470
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.000
High resolution limit [Å]	2.950	8.000	2.950
Rmerge	0.088	0.025	0.961
Rmeas	0.098	0.029	1.090
Rpim	0.044	0.013	0.506
Total number of observations	70991
Number of reflections	14263	742	679
<I/σ(I)>	8.8
Completeness [%]	99.9	99.1	99.3
Redundancy	5	4.6	4.6
CC(1/2)		0.999	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	2+2 uL drops of protein + reservoir consisting of 0.9-1.2 M Na citrate and 100 mM Tris pH 8.0. Protein formulated at 20 mg mL-1 in 20 mM Tris, pH 8.0, 100 mM NaCl, and 1mM TCEP