4R2U

Crystal Structure of PPARgamma in complex with SR1664

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.033
Spacegroup name	C 1 2 1
Unit cell lengths	89.630, 63.670, 118.930
Unit cell angles	90.00, 103.43, 90.00

Refinement procedure

Resolution	31.474 - 2.300
R-factor	0.192
Rwork	0.189
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q59
RMSD bond length	0.005
RMSD bond angle	1.038
Data reduction software	d*TREK (9.9L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.340	41.340	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.094	0.045	0.532
Total number of observations		11047	8062
Number of reflections	28278
<I/σ(I)>	6.2	17.1	1.7
Completeness [%]	97.0	98.7	79.4
Redundancy	3.74	3.69	3.48

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	1uL protein-ligand complex solution (10mg/mL) was mixed with 1uL well solution (2M ammonium sulfate and 0.1M Tris 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 295K