9INO
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 | 2022-07-13 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.5 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.769, 36.412, 51.304 |
| Unit cell angles | 90.00, 100.94, 90.00 |
Refinement procedure
| Resolution | 42.140 - 2.130 |
| R-factor | 0.1643 |
| Rwork | 0.162 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.140 | 2.206 |
| High resolution limit [Å] | 2.130 | 2.130 |
| Number of reflections | 12207 | 1189 |
| <I/σ(I)> | 14.86 | |
| Completeness [%] | 99.9 | 99.83 |
| Redundancy | 7.2 | 6.8 |
| CC(1/2) | 0.997 | 0.914 |
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 |
