7NXT
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-183
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-27 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.976284 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.474, 112.448, 62.434 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.500 - 1.200 |
R-factor | 0.1817 |
Rwork | 0.181 |
R-free | 0.19450 |
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] | 66.500 | 66.500 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.039 | 0.033 | 0.505 |
Rmeas | 0.040 | 0.035 | 0.527 |
Rpim | 0.011 | 0.011 | 0.148 |
Total number of observations | 7109 | 55081 | |
Number of reflections | 90621 | 632 | 4421 |
<I/σ(I)> | 27.7 | 91.8 | 3.6 |
Completeness [%] | 100.0 | 99.2 | 99.9 |
Redundancy | 12.5 | 11.2 | 12.5 |
CC(1/2) | 1.000 | 0.998 | 0.952 |
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 |