9YDM
Targeting PTPN22 at non-orthosteric binding sites - a fragment approach
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-1 |
| Synchrotron site | SSRL |
| Beamline | BL12-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-12-01 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.209, 48.640, 120.290 |
| Unit cell angles | 90.00, 102.88, 90.00 |
Refinement procedure
| Resolution | 57.910 - 1.990 |
| R-factor | 0.235 |
| Rwork | 0.233 |
| R-free | 0.27570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.703 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: 000)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.630 | 1.998 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Number of reflections | 84530 | 2262 |
| <I/σ(I)> | 3.6 | |
| Completeness [%] | 91.8 | |
| Redundancy | 1.6 | |
| CC(1/2) | 0.990 | 0.631 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292.15 | 0.1 M HEPES pH 7.5, 0.2 M MgCl2, and 25% PEG 3350 |
