7NXY
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-181
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 | 82.572, 113.018, 62.661 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.660 - 1.200 |
R-factor | 0.1913 |
Rwork | 0.191 |
R-free | 0.20540 |
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] | 66.670 | 66.670 | 1.220 |
High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
Rmerge | 0.080 | 0.026 | 3.263 |
Rmeas | 0.083 | 0.028 | 3.408 |
Rpim | 0.023 | 0.008 | 0.976 |
Total number of observations | 7442 | 55937 | |
Number of reflections | 91585 | 646 | 4542 |
<I/σ(I)> | 13.4 | 59.9 | 0.7 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 12.4 | 11.5 | 12.3 |
CC(1/2) | 1.000 | 1.000 | 0.553 |
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 |