5U5L

X-ray Crystal Structure of the PPARgamma Ligand Binding Domain in Complex with Rivoglitazone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-07
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	93.394, 62.097, 118.470
Unit cell angles	90.00, 102.22, 90.00

Refinement procedure

Resolution	45.639 - 2.550
R-factor	0.1909
Rwork	0.188
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r06
RMSD bond length	0.002
RMSD bond angle	0.477
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.900	45.900	2.660
High resolution limit [Å]	2.550	8.820	2.550
Rmerge	0.087	0.018	0.857
Rmeas	0.098
Rpim	0.043
Total number of observations	109787
Number of reflections	21961
<I/σ(I)>	11.8
Completeness [%]	99.8	98.4	98.4
Redundancy	5	4.4	5
CC(1/2)	0.999	1.000	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	1M Na Citrate