7NMH
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound TCF521-070
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-30 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.0332 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.837, 112.262, 62.545 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.610 - 1.400 |
R-factor | 0.1899 |
Rwork | 0.189 |
R-free | 0.20650 |
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] | 45.610 | 45.610 | 1.420 |
High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
Rmerge | 0.155 | 0.115 | 0.912 |
Rmeas | 0.161 | 0.120 | 0.954 |
Rpim | 0.044 | 0.033 | 0.275 |
Total number of observations | 5031 | 20044 | |
Number of reflections | 54248 | 408 | 1776 |
<I/σ(I)> | 8.8 | 19.7 | 2.3 |
Completeness [%] | 94.4 | 99.5 | 63.7 |
Redundancy | 13 | 12.3 | 11.3 |
CC(1/2) | 0.993 | 0.984 | 0.513 |
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 |