5LSG

PPARgamma complex with the betulinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	92.860, 60.850, 118.030
Unit cell angles	90.00, 102.48, 90.00

Refinement procedure

Resolution	45.683 - 2.000
R-factor	0.2286
Rwork	0.227
R-free	0.26430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d6d
RMSD bond length	0.009
RMSD bond angle	1.265
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.200
High resolution limit [Å]	2.000	2.000
Rmerge	0.030	0.467
Number of reflections	43045
<I/σ(I)>	29.25	3.74
Completeness [%]	98.5	97.8
Redundancy	5.28	5.32
CC(1/2)	1.000	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	290	reservoir: 0.8M NACITRATE, 0.15M TRIS, PH8.0. The crystals were soaked for one week in a storage solution (1.2 M Na Citrate, 0.15M Tris, pH 8.0) containing the ligand BA (0.5 mM).