4Y29

Identification of a novel PPARg ligand that regulates metabolism

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0050
Spacegroup name	P 1 21 1
Unit cell lengths	43.624, 54.514, 66.402
Unit cell angles	90.00, 107.07, 90.00

Refinement procedure

Resolution	41.360 - 1.980
R-factor	0.1791
Rwork	0.177
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u9q
RMSD bond length	0.026
RMSD bond angle	2.069
Data reduction software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.068	0.027	0.356
Total number of observations	110768
Number of reflections	21090
<I/σ(I)>	11.6
Completeness [%]	99.9	99.7	100
Redundancy	5.3	5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Sodium thiocyanate, 20% w/v PEG 3350