8A68
Small molecule stabilizer (compound 5) for C-RAF(pS259) and 14-3-3
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 | 2022-03-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.402, 112.257, 62.751 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.620 - 1.600 |
R-factor | 0.1604 |
Rwork | 0.159 |
R-free | 0.17910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3o8i |
Data reduction software | HKL-2000 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.620 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 522241 | 1901 |
<I/σ(I)> | 38.8 | 14.4 |
Completeness [%] | 99.6 | |
Redundancy | 13.5 | |
CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES pH 7.5, 0.19 M CaCl2, 5% glycerol, 28% PEG 400 |