4MQ1
The crystal structure of DYRK1a with a bound pyrido[2,3-d]pyrimidine inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-12-03 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.97929 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 263.843, 64.939, 140.461 |
Unit cell angles | 90.00, 115.16, 90.00 |
Refinement procedure
Resolution | 39.830 - 2.350 |
R-factor | 0.20396 |
Rwork | 0.202 |
R-free | 0.24582 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2vx3 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.511 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.350 |
Rmerge | 0.090 |
Number of reflections | 90023 |
<I/σ(I)> | 8.9 |
Completeness [%] | 99.4 |
Redundancy | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 15% PEG 300, 0.1M LiSO4, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |