10HY
Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine)
This is a non-PDB format compatible entry.
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 | 2019-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.990, 65.450, 54.320 |
| Unit cell angles | 90.00, 102.30, 90.00 |
Refinement procedure
| Resolution | 43.960 - 2.030 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.070 | 2.070 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Number of reflections | 18406 | 547 |
| <I/σ(I)> | 14 | |
| Completeness [%] | 92.3 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.999 | 0.858 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 11% PEG8000, 15-20% ethylene glycol, 0.1 M MES, pH 6.5, 5% 6-aminohexanoic acid |
