9R6K

Crystal structure of PPARgamma in complex with the bisphenol derivative BPPH

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 43 21 2
Unit cell lengths	65.883, 65.883, 157.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.760 - 2.300
R-factor	0.2096
Rwork	0.206
R-free	0.25910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.760	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.099	0.584
Number of reflections	15755	1558
<I/σ(I)>	20.07
Completeness [%]	97.4
Redundancy	7.5
CC(1/2)	0.996	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.8 M trisodium citrate, 100 mM HEPES, pH 7.5, 4.4% 1,2 propanediol