9O9N

Crystal structure of PPARgamma ligand binding domain (LBD) in complex with NCoR1 corepressor peptide and inverse agonist FX-909

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	Excillum MetalJet D2+ 160 kV
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-26
Detector	Bruker PHOTON III
Wavelength(s)	1.342
Spacegroup name	P 41 21 2
Unit cell lengths	62.043, 62.043, 166.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.890 - 2.100
R-factor	0.2449
Rwork	0.239
R-free	0.29750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.039
Data reduction software	PROTEUM PLUS (Bruker Proteum5)
Data scaling software	PROTEUM PLUS (Bruker Proteum5)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.890	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.291	0.905
Number of reflections	18172	1212
<I/σ(I)>	4.68	1.03
Completeness [%]	77.5	63.2
Redundancy	7.1	3.2
CC(1/2)		0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MES (pH 6.5), 0.2 M Ammonium Sulfate, 30% PEG 8000