6QJ5

X-ray structure of PPARgamma LBD with the ligand NV1380

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 S 6M
Wavelength(s)	0.973
Spacegroup name	C 1 2 1
Unit cell lengths	93.600, 61.940, 119.400
Unit cell angles	90.00, 103.00, 90.00

Refinement procedure

Resolution	51.240 - 2.000
R-factor	0.2337
Rwork	0.231
R-free	0.27620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d6d
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.170	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.052	0.800
Number of reflections	43750	3104
<I/σ(I)>	6.6	0.6
Completeness [%]	97.0	95.3
Redundancy	3.1	3
CC(1/2)	0.990	0.480

Crystallization Conditions

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