6T9C

Crystal structure of the complex between PPARgamma LBD and the ligand NV1346 (3a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.973
Spacegroup name	C 1 2 1
Unit cell lengths	93.780, 60.980, 119.000
Unit cell angles	90.00, 103.50, 90.00

Refinement procedure

Resolution	50.690 - 1.950
R-factor	0.2317
Rwork	0.230
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qj5
RMSD bond length	0.010
RMSD bond angle	1.278
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.860	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.044	0.588
Rmeas	0.062	0.831
Rpim	0.044	0.588
Number of reflections	46141	4612
<I/σ(I)>	5.4	0.9
Completeness [%]	96.4	97.2
Redundancy	1.9	1.9
CC(1/2)	0.994	0.377

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.8 M Sodium Citrate, 0.15 M Tris