6S11
Crystal Structure of DYRK1A with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-10 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 65 |
| Unit cell lengths | 168.615, 168.615, 62.154 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 84.308 - 2.445 |
| R-factor | 0.1728 |
| Rwork | 0.171 |
| R-free | 0.21020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nct |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.038 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 84.310 | 84.310 | 2.540 |
| High resolution limit [Å] | 2.440 | 8.820 | 2.440 |
| Rmerge | 0.273 | 0.065 | 1.045 |
| Rmeas | 0.290 | 0.069 | 1.119 |
| Rpim | 0.095 | 0.023 | 0.397 |
| Total number of observations | 343840 | 7468 | 33047 |
| Number of reflections | 37660 | 865 | 4223 |
| <I/σ(I)> | 8.2 | 18.5 | 2.9 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 9.1 | 8.6 | 7.8 |
| CC(1/2) | 0.989 | 0.998 | 0.631 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG6000 -- 10% ethylene glycol -- 0.2M ammonium chloride |
