9QT6
Crystal structure of HPK1 T165E/S171E in complex with pyrazine carboxamide inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-06 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98011 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 76.190, 68.100, 58.430 |
| Unit cell angles | 90.00, 96.33, 90.00 |
Refinement procedure
| Resolution | 50.640 - 1.760 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.074 | 1.938 |
| High resolution limit [Å] | 1.760 | 1.762 |
| Rmerge | 0.065 | 0.932 |
| Rmeas | 0.077 | 1.105 |
| Rpim | 0.041 | 0.587 |
| Total number of observations | 3645 | |
| Number of reflections | 21534 | 1077 |
| <I/σ(I)> | 10.1 | 1.3 |
| Completeness [%] | 73.2 | |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 30 % PEG400, 0.2 M tri-sodium citrate, 0.01 M propionate-cacodylate-bis-tris (PCTP) buffer pH 8.5 |
