9INR
Crystal structure of PIN1 in complex with inhibitor C3
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 277 |
| Detector technology | PIXEL |
| Collection date | 2022-12-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979183 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 54.590, 176.640, 42.630 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.554 - 1.930 |
| Rwork | 0.193 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.780 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.554 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.188 | |
| Number of reflections | 32019 | 2326 |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.4 | |
| CC(1/2) | 0.992 | 0.671 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.1 M MES (pH 6.5), 0.2 M Ammonium sulfate, 24~33% (v/v) PEG5K MME |
