7NRL
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1032
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-10-13 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.577, 112.599, 62.595 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.290 - 1.800 |
R-factor | 0.1875 |
Rwork | 0.185 |
R-free | 0.22450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aog |
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] | 41.290 | 41.260 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.100 | 0.034 | 0.410 |
Rmeas | 0.109 | 0.039 | 0.464 |
Rpim | 0.044 | 0.017 | 0.212 |
Total number of observations | 1751 | 8668 | |
Number of reflections | 27292 | 353 | 1947 |
<I/σ(I)> | 12.1 | 25.2 | 3.2 |
Completeness [%] | 99.8 | 99.1 | 97.7 |
Redundancy | 6 | 5 | 4.5 |
CC(1/2) | 0.997 | 0.997 | 0.895 |
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 |