9JJZ
Crystal Structure of human Pin1 catalytic domain in complex with a covalent inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-07-21 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.665, 36.410, 51.017 |
| Unit cell angles | 90.00, 100.45, 90.00 |
Refinement procedure
| Resolution | 34.900 - 1.610 |
| R-factor | 0.2038 |
| Rwork | 0.202 |
| R-free | 0.23880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.348 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.900 | 1.668 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Number of reflections | 27863 | 2761 |
| <I/σ(I)> | 5.21 | 1.43 |
| Completeness [%] | 99.8 | |
| Redundancy | 6.2 | |
| CC(1/2) | 0.976 | 0.287 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | (NH4)2SO4 0.2 M, Sodium citrate 1.2 M,HEPES 100 mM |
