7O3F
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-117
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.96862 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.616, 112.690, 62.647 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.890 - 1.400 |
R-factor | 0.1964 |
Rwork | 0.195 |
R-free | 0.22540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.2) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.890 | 41.890 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.092 | 0.118 | 1.390 |
Rmeas | 0.095 | 0.123 | 1.456 |
Rpim | 0.027 | 0.036 | 0.430 |
Total number of observations | 4689 | 32254 | |
Number of reflections | 57826 | 412 | 2843 |
<I/σ(I)> | 13.3 | 32 | 1.6 |
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 12.6 | 11.4 | 11.3 |
CC(1/2) | 0.996 | 0.987 | 0.840 |
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 |