7O2A
X-RAY STRUCTURE OF SMYD3 IN COMPLEX WITH benzodiazepine-type inhibitor compound 15
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 | 2014-08-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.724, 66.191, 107.642 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.140 - 1.570 |
R-factor | 0.1898 |
Rwork | 0.189 |
R-free | 0.21800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | previously solved inhouse structure |
RMSD bond length | 0.019 |
RMSD bond angle | 1.968 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.140 | 1.650 |
High resolution limit [Å] | 1.570 | 1.570 |
Number of reflections | 61819 | 9866 |
<I/σ(I)> | 13.8 | |
Completeness [%] | 99.5 | |
Redundancy | 6 | |
CC(1/2) | 0.993 | 0.726 |
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 |