6S1I
Crystal Structure of DYRK1A with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-09-21 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9762 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 244.317, 64.504, 147.586 |
| Unit cell angles | 90.00, 115.74, 90.00 |
Refinement procedure
| Resolution | 70.972 - 2.380 |
| R-factor | 0.202 |
| Rwork | 0.201 |
| R-free | 0.22790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mq1 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 110.030 | 110.030 | 2.440 |
| High resolution limit [Å] | 2.380 | 10.640 | 2.380 |
| Rmerge | 0.083 | 0.074 | 0.868 |
| Rmeas | 0.099 | 0.089 | 1.033 |
| Rpim | 0.053 | 0.049 | 0.554 |
| Total number of observations | 274154 | 3106 | 20585 |
| Number of reflections | 83417 | 1013 | 6097 |
| <I/σ(I)> | 7.6 | 17.3 | 1.5 |
| Completeness [%] | 99.9 | 99.8 | 99.8 |
| Redundancy | 3.3 | 3.1 | 3.4 |
| CC(1/2) | 0.992 | 0.981 | 0.631 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 37% PEG400 -- 0.2M lithium sulfate -- 0.1M tris pH 8.8 |
