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 |