6UWY
DYRK1A bound to a harmine derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-13 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.920126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 264.042, 65.218, 138.758 |
| Unit cell angles | 90.00, 114.86, 90.00 |
Refinement procedure
| Resolution | 119.800 - 2.950 |
| R-factor | 0.1967 |
| Rwork | 0.195 |
| R-free | 0.22710 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ylj |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.683 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 125.900 | 125.900 | 3.050 |
| High resolution limit [Å] | 2.950 | 11.430 | 2.950 |
| Rmerge | 0.199 | 0.069 | 2.602 |
| Rmeas | 0.215 | 0.075 | 2.801 |
| Rpim | 0.081 | 0.029 | 1.030 |
| Total number of observations | 319025 | 5656 | 32032 |
| Number of reflections | 45687 | 860 | 4397 |
| <I/σ(I)> | 7.5 | 22.1 | 0.9 |
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 7 | 6.6 | 7.3 |
| CC(1/2) | 0.995 | 0.995 | 0.344 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 277 | 35-45% PEG400, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.8 |
