9GWP

Human PPAR-gamma ligand binding domain in complex with MRL-871 with two distinct binding modes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-06
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.873128
Spacegroup name	C 1 2 1
Unit cell lengths	93.047, 61.997, 118.918
Unit cell angles	90.00, 101.59, 90.00

Refinement procedure

Resolution	45.080 - 2.550
R-factor	0.2222
Rwork	0.220
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.092
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.670	2.660
High resolution limit [Å]	2.550	2.550
Number of reflections	21733	2625
<I/σ(I)>	7.1
Completeness [%]	99.6
Redundancy	6.8
CC(1/2)	0.991	0.297

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.9M-1.2M sodium citrate tribasic dihydrate, 0.1M sodium cacodylate pH 6.4-7.4