8A6H
Small molecule stabilizer (compound 7) for C-RAF 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 | 2021-11-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.03320 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.499, 112.234, 62.756 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.630 - 1.600 |
R-factor | 0.1537 |
Rwork | 0.153 |
R-free | 0.17380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3iqu |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.630 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 522752 | 1878 |
<I/σ(I)> | 42.6 | |
Completeness [%] | 99.6 | |
Redundancy | 13.5 | |
CC(1/2) | 1.000 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.095 M HEPES pH 7.7, 0.19 M CaCl2, 24 % (v/v) PEG 400 and 5% (v/v) glycerol) |