9YG0
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 | 2023-02-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.1806 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 120.023, 48.395, 120.139 |
| Unit cell angles | 90.00, 102.67, 90.00 |
Refinement procedure
| Resolution | 58.610 - 1.760 |
| R-factor | 0.2112 |
| Rwork | 0.209 |
| R-free | 0.24010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.489 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487-000)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.610 | 1.823 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Number of reflections | 101453 | 5074 |
| <I/σ(I)> | 14.9 | |
| Completeness [%] | 99.3 | |
| Redundancy | 4 | |
| CC(1/2) | 0.999 | 0.853 |
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 |
