9JF6
Crystal Structure of human Pin1 in complex with a covalent inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2024-03-28 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 69.156, 69.156, 79.505 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.120 - 2.960 |
| R-factor | 0.2406 |
| Rwork | 0.239 |
| R-free | 0.27840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.853 |
| 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] | 33.120 | 3.067 |
| High resolution limit [Å] | 2.960 | 2.961 |
| Rmerge | 0.175 | |
| Rmeas | 0.180 | |
| Rpim | 0.040 | |
| Number of reflections | 4849 | 480 |
| <I/σ(I)> | 15.24 | |
| Completeness [%] | 99.7 | 98.77 |
| Redundancy | 19.9 | |
| CC(1/2) | 0.996 | 0.986 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | (NH4)2SO4 2.4 M, HEPES-Na 0.1 M, PEG 400 1.0% (v/v) pH 7.5 |
