9YG2
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 | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-14 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.500, 48.380, 120.160 |
| Unit cell angles | 90.00, 102.74, 90.00 |
Refinement procedure
| Resolution | 48.580 - 2.260 |
| R-factor | 0.1922 |
| Rwork | 0.190 |
| R-free | 0.24230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.478 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.580 | 2.330 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 0.072 | 0.807 |
| Rmeas | 0.078 | 0.880 |
| Rpim | 0.030 | 0.346 |
| Total number of observations | 208441 | 18792 |
| Number of reflections | 32215 | 2958 |
| <I/σ(I)> | 16.4 | 2.3 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.5 | 6.4 |
| CC(1/2) | 0.999 | 0.803 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292.15 | PTPN22-PD303 (20mg/ml), PEGII C9: 0.1 M TRIS pH 8.5, 0.2 M MgCl2, & 16 % PEG 4000 |
