7NQP
14-3-3 sigma with RelA/p65 binding site pS45 and covalently bound LvD1009
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 | 2020-05-12 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.033200 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.408, 112.028, 62.602 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 66.380 - 1.240 |
R-factor | 0.1964 |
Rwork | 0.195 |
R-free | 0.21690 |
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] | 66.380 | 66.380 | 1.270 |
High resolution limit [Å] | 1.240 | 5.550 | 1.240 |
Rmerge | 0.102 | 0.077 | 1.734 |
Rmeas | 0.106 | 0.080 | 1.851 |
Rpim | 0.030 | 0.022 | 0.630 |
Total number of observations | 985833 | 12584 | 47794 |
Number of reflections | 81921 | 1022 | 5898 |
<I/σ(I)> | 11.1 | 30.9 | 1 |
Completeness [%] | 99.8 | 99.5 | 97.8 |
Redundancy | 12 | 12.3 | 8.1 |
CC(1/2) | 0.998 | 0.997 | 0.636 |
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 |