9CK0

Cocrystal of PPARg LBD and NFKBIB / IKBB peptide with agonist GW1929

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	2018-06-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	55.530, 89.500, 121.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.270 - 2.600
R-factor	0.2546
Rwork	0.250
R-free	0.29580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.271
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.270	2.693
High resolution limit [Å]	2.600	2.600
Rmeas	0.140	0.640
Number of reflections	9494	879
<I/σ(I)>	12.4
Completeness [%]	98.3
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.2 M LIthium sulfate, 0.1 M Tris pH 8.5, 16% (w/v) PEG 4000