5A54
DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-01-24 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 87.818, 88.015, 228.819 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.190 - 2.630 |
| R-factor | 0.22357 |
| Rwork | 0.222 |
| R-free | 0.25461 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nct |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.974 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.790 |
| High resolution limit [Å] | 2.630 | 2.630 |
| Rmerge | 0.100 | 0.800 |
| Number of reflections | 53493 | |
| <I/σ(I)> | 14.22 | 2.27 |
| Completeness [%] | 99.7 | 98.8 |
| Redundancy | 6.5 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 293 | 0.1 M KSCN; 0.1M KCL; 14% PEG 3350, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |
