7AXN
14-3-3 sigma in complex with Pin1 binding site pS72 and covalently bound TCF521-026
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.027, 111.940, 62.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.970 - 1.400 |
| R-factor | 0.1664 |
| Rwork | 0.166 |
| R-free | 0.18230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7aog |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.385 |
| 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] | 66.160 | 66.160 | 1.420 |
| High resolution limit [Å] | 1.400 | 7.670 | 1.400 |
| Rmerge | 0.014 | 0.007 | 0.241 |
| Rmeas | 0.020 | 0.009 | 0.341 |
| Rpim | 0.014 | 0.007 | 0.241 |
| Total number of observations | 670 | 3924 | |
| Number of reflections | 54952 | 404 | 2050 |
| <I/σ(I)> | 16.2 | 41.8 | 2.1 |
| Completeness [%] | 96.6 | 99.9 | 73.8 |
| Redundancy | 1.9 | 1.7 | 1.9 |
| CC(1/2) | 1.000 | 1.000 | 0.870 |
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 |
