7EFQ

Crystal structure of hPPARgamma ligand binding domain complexed with rosiglitazone-based fluorescence probe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	93.330, 61.900, 119.370
Unit cell angles	90.00, 102.29, 90.00

Refinement procedure

Resolution	26.750 - 2.300
Rwork	0.224
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vv3
RMSD bond length	0.014
RMSD bond angle	1.886
Data reduction software	pointless (1.9.23)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.750	26.750	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.043	0.017	0.348
Rmeas	0.060	0.024	0.481
Rpim	0.042	0.017	0.331
Number of reflections	29512	533	2829
<I/σ(I)>	14.1
Completeness [%]	99.1
Redundancy	3	3.4	2.9
CC(1/2)	0.998	0.999	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	One microliter of PPARgamma-LBD solution (6 mg/mL, in 20 mM Tris-HCl pH 8.0, 1 mM TCEP, 0.5 mM EDTA) with 0.5 equiv. ligand with 1 microliter of reservoir solution (0.8 M sodium citrate and 0.1 M Tris-HCl pH 7.3). Drops were equilibrated against 300 microliter of reservoir solution at 293K.