23ES
Crystal structure of human PKMYT1 protein kinase domain with Naphthyridinone Inhibitor compound 11
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.027, 108.125, 71.098 |
| Unit cell angles | 90.00, 110.39, 90.00 |
Refinement procedure
| Resolution | 35.070 - 1.740 |
| R-factor | 0.2018 |
| Rwork | 0.200 |
| R-free | 0.23980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.466 |
| 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] | 46.071 | 1.811 |
| High resolution limit [Å] | 1.740 | 1.742 |
| Rmerge | 0.136 | 1.125 |
| Rmeas | 0.160 | 1.366 |
| Rpim | 0.083 | 0.756 |
| Total number of observations | 1828 | |
| Number of reflections | 54481 | 546 |
| <I/σ(I)> | 4.3 | 1.6 |
| Completeness [%] | 76.9 | |
| Redundancy | 3.6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 6.9 MG/ML MYT1, 25 mM HEPES, 100 MM SODIUM CHLORIDE, 0.5 mM DTT, 0.1 M CALCIUM CHLORIDE, 0.05 M TRIS pH 8.5, 10 % PEG 4000 |
