6MD4

Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Rosiglitazone and Oleic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	92.829, 61.834, 118.717
Unit cell angles	90.00, 102.34, 90.00

Refinement procedure

Resolution	57.988 - 2.240
R-factor	0.2424
Rwork	0.240
R-free	0.28170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1prg
RMSD bond length	0.008
RMSD bond angle	0.989
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.990	2.320
High resolution limit [Å]	2.240	2.240
Rmerge	0.067	0.602
Rmeas	0.081	0.768
Rpim	0.045	0.469
Number of reflections	31810	2741
<I/σ(I)>	10.32	3.02
Completeness [%]	98.0	86.12
Redundancy	3.2	3.1
CC(1/2)	0.987	0.407

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	0.1M MOPS, pH 7.4 0.8M SODIUM CITRATE