3QWW
Crystal structure of histone lysine methyltransferase SmyD2 in complex with the methyltransferase inhibitor sinefungin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-05 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.520, 75.150, 112.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.130 - 1.800 |
| R-factor | 0.1868 |
| Rwork | 0.186 |
| R-free | 0.20750 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3qww |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER (2.8.0) |
| Refinement software | BUSTER (2.8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.083 | 0.503 |
| Number of reflections | 45863 | |
| <I/σ(I)> | 2.8 | |
| Completeness [%] | 99.7 | 99.5 |
| Redundancy | 6 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 15% polyethylene glycol 8000, 50 mM NaCl, 100 mM Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
