6YP3
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-028
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-10-16 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.498, 112.220, 62.550 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.768 - 1.800 |
R-factor | 0.1826 |
Rwork | 0.181 |
R-free | 0.21520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qhl |
RMSD bond length | 0.004 |
RMSD bond angle | 0.621 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.770 | 41.770 | 1.840 |
High resolution limit [Å] | 1.800 | 8.990 | 1.800 |
Rmerge | 0.082 | 0.018 | 0.350 |
Rmeas | 0.090 | 0.020 | 0.399 |
Rpim | 0.036 | 0.009 | 0.187 |
Total number of observations | 1294 | 6134 | |
Number of reflections | 27260 | 261 | 1514 |
<I/σ(I)> | 17.9 | 73 | 2.8 |
Completeness [%] | 99.6 | 99 | 93.8 |
Redundancy | 6.1 | 5 | 4.1 |
CC(1/2) | 0.998 | 1.000 | 0.886 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.095 M HEPES Na pH 7.1, 27% PEG400, 0.19M Calcium chloride, 5% Glycerol |