6UWY
DYRK1A bound to a harmine derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-13 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.920126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 264.042, 65.218, 138.758 |
Unit cell angles | 90.00, 114.86, 90.00 |
Refinement procedure
Resolution | 119.800 - 2.950 |
R-factor | 0.1967 |
Rwork | 0.195 |
R-free | 0.22710 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4ylj |
RMSD bond length | 0.003 |
RMSD bond angle | 0.683 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 125.900 | 125.900 | 3.050 |
High resolution limit [Å] | 2.950 | 11.430 | 2.950 |
Rmerge | 0.199 | 0.069 | 2.602 |
Rmeas | 0.215 | 0.075 | 2.801 |
Rpim | 0.081 | 0.029 | 1.030 |
Total number of observations | 319025 | 5656 | 32032 |
Number of reflections | 45687 | 860 | 4397 |
<I/σ(I)> | 7.5 | 22.1 | 0.9 |
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 7 | 6.6 | 7.3 |
CC(1/2) | 0.995 | 0.995 | 0.344 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 277 | 35-45% PEG400, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.8 |