5A4E
DYRK1A in complex with methoxy 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 | 87.083, 87.103, 226.956 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.540 - 2.680 |
| R-factor | 0.2371 |
| Rwork | 0.236 |
| R-free | 0.26784 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nct |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.911 |
| 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 | 2.840 |
| High resolution limit [Å] | 2.680 | 2.680 |
| Rmerge | 0.160 | 0.510 |
| Number of reflections | 48593 | |
| <I/σ(I)> | 6.8 | 1.55 |
| Completeness [%] | 98.5 | 92.1 |
| Redundancy | 5.3 | 5 |
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 |
