7BGW
14-3-3 sigma with Pin1 binding site pS72 and covalently bound LvD1011
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | RIGAKU MICROMAX-003 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-01-29 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.54187 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 82.455, 111.794, 62.559 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.424 - 1.900 |
R-factor | 0.1739 |
Rwork | 0.172 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7aog |
RMSD bond length | 0.006 |
RMSD bond angle | 0.761 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.12) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.424 | 34.420 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.094 | 0.020 | 0.362 |
Rmeas | 0.102 | 0.022 | 0.394 |
Rpim | 0.039 | 0.009 | 0.154 |
Total number of observations | 1261 | 8474 | |
Number of reflections | 22305 | 248 | 1370 |
<I/σ(I)> | 13.3 | 21.6 | 7.2 |
Completeness [%] | 96.4 | 98.6 | 92.5 |
Redundancy | 6.5 | 5.1 | 6.2 |
CC(1/2) | 0.997 | 1.000 | 0.876 |
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 |