6ILQ

Crystal structure of PPARgamma with compound BR101549

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6B
Synchrotron site	PAL/PLS
Beamline	6B
Temperature [K]	277
Detector technology	CCD
Collection date	2017-05-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	C 2 2 21
Unit cell lengths	53.647, 85.257, 122.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.439 - 2.408
R-factor	0.2238
Rwork	0.216
R-free	0.30350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kmg
RMSD bond length	0.008
RMSD bond angle	0.912
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.440	2.494
High resolution limit [Å]	2.408	2.408
Rmerge	0.093	0.384
Rmeas	0.103
Rpim	0.043	0.153
Number of reflections	10939	1040
<I/σ(I)>	30.5
Completeness [%]	97.3
Redundancy	6.4
CC(1/2)	0.995	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M MgCl2, 0.1 M TRIS 8.5 pH, 27 %w/v PEG 3350