8DK4

Peroxisome proliferator-activated receptor gamma in complex with VSP-51-2

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	PIXEL
Collection date	2015-03-10
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	56.200, 88.150, 122.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.184 - 2.600
R-factor	0.2311
Rwork	0.229
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fm6
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.390	47.390	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.105	0.038	1.421
Rmeas	0.114	0.041	1.530
Rpim	0.043	0.017	0.562
Total number of observations	69144	1555	8449
Number of reflections	9684	273	1155
<I/σ(I)>	6.3	10.2	1.7
Completeness [%]	100.0	99.8	100
Redundancy	7.1	5.7	7.3
CC(1/2)	0.998	0.997	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M of trisodium citrate, pH 5.5, 20% w/v PEG3350