6S1H
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) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.630, 69.680, 67.690 |
| Unit cell angles | 90.00, 117.80, 90.00 |
Refinement procedure
| Resolution | 30.113 - 1.050 |
| R-factor | 0.1411 |
| Rwork | 0.140 |
| R-free | 0.15450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mq1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.031 |
| 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] | 30.110 | 30.110 | 1.080 |
| High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
| Rmerge | 0.051 | 0.047 | 0.634 |
| Rmeas | 0.061 | 0.056 | 0.868 |
| Rpim | 0.033 | 0.030 | 0.588 |
| Total number of observations | 523518 | 7001 | 10961 |
| Number of reflections | 174657 | 2183 | 6548 |
| <I/σ(I)> | 11.1 | 28.4 | 1 |
| Completeness [%] | 91.9 | 98.9 | 47 |
| Redundancy | 3 | 3.2 | 1.7 |
| CC(1/2) | 0.997 | 0.995 | 0.509 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.8M ammonium sulfate -- 0.1M citrate pH 5.7 -- 0.2M sodium/potassium tartrate |
