7DV6

Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-08
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	61.973, 76.008, 77.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.810 - 2.390
R-factor	0.1628
Rwork	0.160
R-free	0.22391
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e8v
RMSD bond length	0.012
RMSD bond angle	2.143
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	2.480
High resolution limit [Å]	2.390	2.390
Rmerge	0.082	0.270
Number of reflections	15148	1554
<I/σ(I)>	19	7.6
Completeness [%]	99.9	99.6
Redundancy	6.7	6.9
CC(1/2)	0.998	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	12-22% PEG4000,3% Ethylene Glycol,16% glycerol, 160 mM MgCl2, 80 mM TrisHCl at pH 7.5-9.3,The 9.2 mg/mL of TGFbetaRII protein was incubated with 1mM compound at 277K for 1-2 hr