6MS7

Peroxisome proliferator-activated receptor gamma ligand binding domain in complex with a novel selective PPAR-gamma modulator VSP-77

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0782
Spacegroup name	P 1 21 1
Unit cell lengths	43.620, 53.890, 66.720
Unit cell angles	90.00, 107.24, 90.00

Refinement procedure

Resolution	32.556 - 1.430
R-factor	0.1872
Rwork	0.186
R-free	0.20800
RMSD bond length	0.007
RMSD bond angle	1.140
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.900	1.490
High resolution limit [Å]	1.410	1.410
Rmerge	0.058
Rmeas	0.069
Rpim	0.036
Number of reflections	56329
<I/σ(I)>	13.4
Completeness [%]	98.7
Redundancy	3.5
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	300	0.1 M of tri-sodium citrate (pH 5.5), 20% w/v PEG 3350