6S1I
Crystal Structure of DYRK1A with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-21 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9762 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 244.317, 64.504, 147.586 |
Unit cell angles | 90.00, 115.74, 90.00 |
Refinement procedure
Resolution | 70.972 - 2.380 |
R-factor | 0.202 |
Rwork | 0.201 |
R-free | 0.22790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mq1 |
Data reduction software | DIALS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 110.030 | 110.030 | 2.440 |
High resolution limit [Å] | 2.380 | 10.640 | 2.380 |
Rmerge | 0.083 | 0.074 | 0.868 |
Rmeas | 0.099 | 0.089 | 1.033 |
Rpim | 0.053 | 0.049 | 0.554 |
Total number of observations | 274154 | 3106 | 20585 |
Number of reflections | 83417 | 1013 | 6097 |
<I/σ(I)> | 7.6 | 17.3 | 1.5 |
Completeness [%] | 99.9 | 99.8 | 99.8 |
Redundancy | 3.3 | 3.1 | 3.4 |
CC(1/2) | 0.992 | 0.981 | 0.631 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 37% PEG400 -- 0.2M lithium sulfate -- 0.1M tris pH 8.8 |