7O3Q
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-041
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-19 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.521, 112.285, 62.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.250 - 1.800 |
R-factor | 0.1838 |
Rwork | 0.182 |
R-free | 0.21520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.250 | 33.250 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.108 | 0.042 | 0.359 |
Rmeas | 0.118 | 0.047 | 0.402 |
Rpim | 0.047 | 0.020 | 0.177 |
Total number of observations | 1300 | 7735 | |
Number of reflections | 27327 | 256 | 1606 |
<I/σ(I)> | 10.9 | 26.9 | 2.2 |
Completeness [%] | 99.9 | 98.1 | 99.2 |
Redundancy | 6.1 | 5.1 | 4.8 |
CC(1/2) | 0.996 | 0.997 | 0.924 |
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 |