9YSI
Covalent allosteric inhibitor of human DNA polymerase theta
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97910 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 248.522, 66.621, 151.914 |
| Unit cell angles | 90.00, 122.23, 90.00 |
Refinement procedure
| Resolution | 60.970 - 2.000 |
| R-factor | 0.1772 |
| Rwork | 0.175 |
| R-free | 0.21070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.361 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419+SVN) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.970 | 2.020 |
| High resolution limit [Å] | 1.997 | 2.000 |
| Rmerge | 0.055 | 0.983 |
| Rmeas | 0.065 | 1.173 |
| Rpim | 0.034 | 0.632 |
| Number of reflections | 485652 | 12898 |
| <I/σ(I)> | 13.85 | 1.17 |
| Completeness [%] | 97.8 | 89 |
| Redundancy | 3.5 | 3 |
| CC(1/2) | 0.981 | 0.539 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 22% PEG 3350, 200 mM sodium-potassium tartrate, 3% glycerol, 0.02% sucrose monolaurate, and 20 mM spermine tetrahydrochloride |
