7KAC
Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.830, 58.470, 60.480 |
| Unit cell angles | 78.81, 79.82, 66.08 |
Refinement procedure
| Resolution | 58.970 - 1.850 |
| R-factor | 0.2175 |
| Rwork | 0.217 |
| R-free | 0.23180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3com |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.910 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.970 | 2.190 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 27265 | 1363 |
| <I/σ(I)> | 8 | 1.5 |
| Completeness [%] | 46.8 | 5.9 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 |
