8SIX
Structure of Compound 13 bound to the CHK1 10-point mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.040, 66.090, 55.220 |
| Unit cell angles | 90.00, 100.24, 90.00 |
Refinement procedure
| Resolution | 54.340 - 1.550 |
| R-factor | 0.207 |
| Rwork | 0.206 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | autoBUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.344 | 1.727 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 28718 | 1435 |
| <I/σ(I)> | 9.6 | 1.5 |
| Completeness [%] | 92.7 | |
| Redundancy | 4.1 | |
| CC(1/2) | 0.997 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 11% PEG 8000, 15-20% ethylene glycol, 0.1 M MES (pH 6.5), 5% 6-aminohexanoic acid |
