9F7X

Human PPARgamma ligand binding domain in complex with co-activator 1alpha peptide and bisphenol B (BPB)

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)	0.9755
Spacegroup name	P 1 21 1
Unit cell lengths	40.358, 54.615, 66.722
Unit cell angles	90.00, 93.60, 90.00

Refinement procedure

Resolution	42.230 - 1.630
R-factor	0.2553
Rwork	0.249
R-free	0.28990
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.531
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.230	1.800
High resolution limit [Å]	1.630	1.630
Number of reflections	28352	731
<I/σ(I)>	10.3
Completeness [%]	98.9
Redundancy	6.8
CC(1/2)	0.990	0.437

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	292.15	20% w/v PEG 3350, 0.337 M 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