8C3Q
Crystal structure of DYRK1A in complex with rutin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-14 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 63 |
Unit cell lengths | 134.187, 134.187, 91.150 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.000 - 2.320 |
R-factor | 0.1785 |
Rwork | 0.177 |
R-free | 0.21000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6eis |
RMSD bond length | 0.007 |
RMSD bond angle | 0.890 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.000 | 2.400 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.108 | 1.618 |
Rmeas | 0.116 | 1.736 |
Rpim | 0.042 | 0.624 |
Total number of observations | 296199 | 29984 |
Number of reflections | 40460 | 3951 |
<I/σ(I)> | 12.4 | 1.5 |
Completeness [%] | 99.9 | |
Redundancy | 7.3 | 7.6 |
CC(1/2) | 0.998 | 0.487 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.1 M Bis-Tris pH 5.5, 0.2 M ammonium acetate, 25% PEG3350 |