4YND
The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.796, 71.301, 118.930 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.670 - 2.790 |
| R-factor | 0.2004 |
| Rwork | 0.198 |
| R-free | 0.25320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3s7b |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 118.938 | 2.796 |
| High resolution limit [Å] | 2.790 | 2.790 |
| Rmerge | 0.155 | 0.563 |
| Number of reflections | 11772 | |
| <I/σ(I)> | 13.7 | 4.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.4 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 290 | The protein ligand complex was made using a slight molar excess of S adenomethionine (SAM) and A-893 from concentrated DMSO stocks. Co-crystals were grown using the hanging drop format with a 1:1 v/v drop composition of the protein complex: well solution (20% w/v PEG 10,000, 0.1 HEPES pH 7.5) at 17C. |
