8DSZ

PPARg bound to partial agonist H3B-487

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]	100
Detector technology	IMAGE PLATE
Collection date	2017-08-20
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9786
Spacegroup name	C 1 2 1
Unit cell lengths	92.975, 60.953, 118.842
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.211
Rwork	0.208
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2prg
RMSD bond length	0.012
RMSD bond angle	1.538
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.111	0.055	1.667
Rmeas	0.135	0.068	2.073
Rpim	0.076	0.038	1.214
Total number of observations	66744
Number of reflections	22314	2317	1988
<I/σ(I)>	7.3
Completeness [%]	98.3	98.1	88.6
Redundancy	3	2.9	2.5
CC(1/2)		0.995	0.294

Crystallization Conditions

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