9YG1
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 | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-01-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.18062 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.143, 48.164, 119.714 |
| Unit cell angles | 90.00, 102.50, 90.00 |
Refinement procedure
| Resolution | 116.880 - 1.970 |
| R-factor | 0.1783 |
| Rwork | 0.176 |
| R-free | 0.22440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.819 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 116.900 | 1.952 |
| High resolution limit [Å] | 1.885 | 1.885 |
| Number of reflections | 43992 | 2200 |
| <I/σ(I)> | 15.2 | |
| Completeness [%] | 94.5 | |
| Redundancy | 4 | |
| CC(1/2) | 0.990 | 0.502 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292.15 | PEGII C9: 0.1 M TRIS pH 8.5, 0.2 M magnesium chloride, & 16% PEG 4000 |
