6S1B
Crystal Structure of DYRK1A with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-13 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.310, 70.410, 68.700 |
| Unit cell angles | 90.00, 118.04, 90.00 |
Refinement procedure
| Resolution | 25.162 - 1.300 |
| R-factor | 0.1615 |
| Rwork | 0.161 |
| R-free | 0.17860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mq1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.145 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.600 | 30.600 | 1.330 |
| High resolution limit [Å] | 1.300 | 5.810 | 1.300 |
| Rmerge | 0.050 | 0.020 | 0.699 |
| Rmeas | 0.061 | 0.024 | 0.909 |
| Rpim | 0.035 | 0.014 | 0.573 |
| Total number of observations | 280034 | 3345 | 14639 |
| Number of reflections | 103325 | 1192 | 7306 |
| <I/σ(I)> | 10.1 | 39.6 | 1.1 |
| Completeness [%] | 98.9 | 97.8 | 95 |
| Redundancy | 2.7 | 2.8 | 2 |
| CC(1/2) | 0.999 | 0.998 | 0.549 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2.2M ammonium sulfate -- 0.1M citrate pH 5.3 -- 0.2M sodium/potassium tartrate |
