9TKT
Mapping the SHP2 allosteric pocket with target-biased covalent fragments
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-09-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.930, 212.540, 55.490 |
| Unit cell angles | 90.00, 95.23, 90.00 |
Refinement procedure
| Resolution | 49.027 - 2.350 |
| Rwork | 0.240 |
| R-free | 0.28310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.288 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.027 | 2.490 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmeas | 0.023 | 0.246 |
| Number of reflections | 40753 | 6083 |
| <I/σ(I)> | 7.7 | |
| Completeness [%] | 94.9 | |
| Redundancy | 7.5 | |
| CC(1/2) | 0.995 | 0.427 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% (w/v) PEG 3350, 0.2M NaF, 0.1M Bis-Tris Propane pH 8.5 |
