6YQ2
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-129
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 | 2018-07-12 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.781, 112.095, 62.619 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.529 - 1.400 |
R-factor | 0.1792 |
Rwork | 0.178 |
R-free | 0.19430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
RMSD bond length | 0.008 |
RMSD bond angle | 1.009 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.2) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.590 | 66.590 | 1.420 |
High resolution limit [Å] | 1.400 | 7.540 | 1.400 |
Rmerge | 0.024 | 0.018 | 0.283 |
Rmeas | 0.034 | 0.025 | 0.400 |
Rpim | 0.024 | 0.018 | 0.283 |
Total number of observations | 711 | 5675 | |
Number of reflections | 57580 | 427 | 2914 |
<I/σ(I)> | 12.2 | 24.1 | 2.1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 1.9 | 1.7 | 1.9 |
CC(1/2) | 0.999 | 0.999 | 0.780 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 277 | 0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol |