7BGQ
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1019
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-21 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.300, 111.928, 62.427 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.980 - 1.750 |
R-factor | 0.1732 |
Rwork | 0.171 |
R-free | 0.20760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aog |
RMSD bond length | 0.006 |
RMSD bond angle | 0.790 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.360 | 34.360 | 1.780 |
High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
Rmerge | 0.070 | 0.025 | 0.278 |
Rmeas | 0.076 | 0.028 | 0.323 |
Rpim | 0.030 | 0.012 | 0.161 |
Total number of observations | 1264 | 4605 | |
Number of reflections | 29095 | 250 | 1337 |
<I/σ(I)> | 15.6 | 28.8 | 4 |
Completeness [%] | 98.8 | 98.6 | 82.8 |
Redundancy | 5.9 | 5.1 | 3.4 |
CC(1/2) | 0.999 | 1.000 | 0.936 |
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 |