9F7W

Humman PPARgamma ligand binding domain in complex with co-activator 1alpha peptide and bisphenol A (BPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	43.800, 54.190, 66.472
Unit cell angles	90.00, 107.03, 90.00

Refinement procedure

Resolution	41.880 - 1.250
R-factor	0.1634
Rwork	0.162
R-free	0.18890
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.905
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	REFMAC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.880	1.360
High resolution limit [Å]	1.250	1.250
Number of reflections	118830	3027
<I/σ(I)>	12.8
Completeness [%]	98.9	99
Redundancy	6.9
CC(1/2)	0.990	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	292.15	20% w/v PEG 3350, 0.2 M magnesium acetate, 137 mM sodium chloride, 8.1 mM disodium hydrogen phosphate, 1.5 mM potassium dihydrogen phosphate, 2.7 mM potassium chloride, 1 mM peptide, 15 mM BPB, 1.5 % DMSO