4R06

Crystal Structure of SR2067 bound to PPARgamma

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	PIXEL
Collection date	2011-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	92.790, 62.600, 118.570
Unit cell angles	90.00, 101.93, 90.00

Refinement procedure

Resolution	39.980 - 2.220
R-factor	0.1888
Rwork	0.186
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q6r
RMSD bond length	0.008
RMSD bond angle	1.127
Data reduction software	MOSFLM
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.980	39.980	2.290
High resolution limit [Å]	2.220	8.880	2.220
Rmerge	0.075	0.011	0.011
Total number of observations		1703	10134
Number of reflections	30423
<I/σ(I)>	9.9	77.2	1.3
Completeness [%]	92.3	81	95.5
Redundancy	3.6	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	Protein ligand complex at 10mg/mL in 20mM Tris 8.0, 10mM NaCl, 1mM TCEP mixed with equal volume of well solution of 2M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 289K