8FHF

Crystal structure of PPARgamma ligand-binding domain in complex with ZINC5672437

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	91.635, 60.695, 117.076
Unit cell angles	90.00, 102.51, 90.00

Refinement procedure

Resolution	38.890 - 2.100
R-factor	0.2358
Rwork	0.233
R-free	0.28500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.008
Data reduction software	DIALS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.890	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.016	0.246
Rmeas	0.022	0.348
Rpim	0.016	0.246
Number of reflections	35970	3565
<I/σ(I)>	16.87
Completeness [%]	97.4
Redundancy	2
CC(1/2)	0.999	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Ammonium sulfate, 0.1M MES, pH 6.5, 30% w/v, PEG 8000