6TDC

PPAR gamma ligand binding domain in complex with MRL-871

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033210
Spacegroup name	P 63 2 2
Unit cell lengths	93.142, 93.142, 130.574
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.571 - 2.328
R-factor	0.2027
Rwork	0.201
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6fzp
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	130.570	2.410
High resolution limit [Å]	2.328	2.330
Rmerge	0.063
Rmeas	0.068
Rpim	0.025
Number of reflections	22319	293
<I/σ(I)>	16.6
Completeness [%]	82.1
Redundancy	7.1
CC(1/2)	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium Nitrate, 20% w/v PEG3350