6S14
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 | 101.470, 70.300, 68.530 |
| Unit cell angles | 90.00, 118.04, 90.00 |
Refinement procedure
| Resolution | 24.203 - 1.050 |
| R-factor | 0.1511 |
| Rwork | 0.150 |
| R-free | 0.16250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mq1 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.222 |
| 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] | 30.390 | 30.390 | 1.080 |
| High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
| Rmerge | 0.035 | 0.026 | 0.606 |
| Rmeas | 0.041 | 0.030 | 0.816 |
| Rpim | 0.021 | 0.015 | 0.542 |
| Total number of observations | 435184 | 7843 | 1218 |
| Number of reflections | 149683 | 2264 | 1105 |
| <I/σ(I)> | 15.4 | 47.5 | 1.2 |
| Completeness [%] | 75.9 | 98.9 | 7.6 |
| Redundancy | 2.9 | 3.5 | 1.1 |
| CC(1/2) | 0.999 | 0.998 | 0.323 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2M ammonium sulfate -- 0.1M citrate pH 5.7 -- 0.2M sodium/potassium tartrate |
