8VZ3
Structure of human PIN1 covalently derivatized with SuFEx compound
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-20 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.97648 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 68.881, 68.881, 79.663 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.750 - 1.650 |
| R-factor | 0.208 |
| Rwork | 0.207 |
| R-free | 0.22050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.838 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.750 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.078 | 1.264 |
| Rmeas | 0.080 | 1.364 |
| Rpim | 0.019 | 0.509 |
| Total number of observations | 448311 | 9246 |
| Number of reflections | 26821 | 1302 |
| <I/σ(I)> | 21.6 | 0.8 |
| Completeness [%] | 100.0 | |
| Redundancy | 16.7 | 7.1 |
| CC(1/2) | 1.000 | 0.643 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400 |
