8BTQ
Small molecule stabilizer for 14-3-3/ChREBP (Cmd1-soaking)
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 | 2021-11-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033220 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 81.979, 111.932, 62.339 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.410 - 1.600 |
R-factor | 0.17305 |
Rwork | 0.172 |
R-free | 0.19921 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jc3 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.310 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (8.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.410 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 38129 | 1837 |
<I/σ(I)> | 26 | |
Completeness [%] | 99.9 | |
Redundancy | 12.9 | |
CC(1/2) | 0.999 | 0.959 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES pH = 7.5 27% PEG400 0.19 M CaCl2 5% glycerol |