6S17
Crystal Structure of DYRK1A with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-13 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9282 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 100.870, 70.550, 68.330 |
Unit cell angles | 90.00, 117.82, 90.00 |
Refinement procedure
Resolution | 25.065 - 1.100 |
R-factor | 0.1498 |
Rwork | 0.149 |
R-free | 0.16250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mq1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.460 | 30.460 | 1.130 |
High resolution limit [Å] | 1.100 | 4.920 | 1.100 |
Rmerge | 0.053 | 0.037 | 0.621 |
Rmeas | 0.060 | 0.042 | 0.785 |
Rpim | 0.027 | 0.019 | 0.470 |
Total number of observations | 554971 | 8824 | 6147 |
Number of reflections | 137242 | 1958 | 3030 |
<I/σ(I)> | 11.7 | 32.9 | 1.3 |
Completeness [%] | 80.2 | 98.5 | 24.3 |
Redundancy | 4 | 4.5 | 2 |
CC(1/2) | 0.998 | 0.998 | 0.552 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 1.6M ammonium sulfate -- 0.1M citrate pH 5.3 -- 0.2M sodium/potassium tartrate |