7Z5N
Crystal structure of DYRK1A in complex with CX-4945
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-03 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.918400 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 247.682, 134.317, 121.717 |
Unit cell angles | 90.00, 96.48, 90.00 |
Refinement procedure
Resolution | 26.140 - 2.770 |
R-factor | 0.2073 |
Rwork | 0.205 |
R-free | 0.25160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eis |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.110 | 48.110 | 2.820 |
High resolution limit [Å] | 2.770 | 15.170 | 2.770 |
Rmerge | 0.103 | 0.035 | 1.685 |
Rmeas | 0.119 | 0.043 | 1.947 |
Rpim | 0.060 | 0.025 | 0.965 |
Total number of observations | 385861 | 1812 | 19657 |
Number of reflections | 100435 | 580 | 4979 |
<I/σ(I)> | 10.5 | 26.9 | 0.9 |
Completeness [%] | 99.8 | 90.9 | 99.9 |
Redundancy | 3.8 | 3.1 | 3.9 |
CC(1/2) | 0.997 | 0.997 | 0.340 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0,1M TRIS pH 7.7, 0,1M Li2SO4, 40% PEG300 |