7O2C
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH the benzodiazepine-based probe BAY-6035
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-06-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91840 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.497, 66.166, 107.165 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.640 - 1.520 |
| R-factor | 0.1596 |
| Rwork | 0.158 |
| R-free | 0.22510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | previously solved inhouse structure |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.991 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.640 | 1.610 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 68061 | 10752 |
| <I/σ(I)> | 10 | |
| Completeness [%] | 99.5 | |
| Redundancy | 5.3 | |
| CC(1/2) | 0.997 | 0.718 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 8 % PEG 3350, 50 mM magnesium formate, 100 mM Tris pH 7.5 |
