9V6W
Human Pin1 (Peptidyl-prolyl cis-trans isomerase) catalytic domain 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 | 2025-04-29 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.145, 36.517, 51.317 |
| Unit cell angles | 90.00, 101.16, 90.00 |
Refinement procedure
| Resolution | 28.980 - 2.100 |
| R-factor | 0.2086 |
| Rwork | 0.207 |
| R-free | 0.24190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.387 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.980 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.196 | |
| Rmeas | 0.212 | |
| Rpim | 0.079 | |
| Number of reflections | 12572 | 1226 |
| <I/σ(I)> | 11.06 | |
| Completeness [%] | 97.5 | |
| Redundancy | 7.1 | |
| CC(1/2) | 0.989 | 0.822 |
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 |
