6O9O
Crystal Structure of SMYD3 with Potent and Selective Isoxazole Amide Inhibitor 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-27 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.433, 66.636, 107.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.614 - 1.586 |
R-factor | 0.1737 |
Rwork | 0.172 |
R-free | 0.20020 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | DENZO |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.640 | 66.640 | 1.670 |
High resolution limit [Å] | 1.586 | 5.020 | 1.590 |
Rmerge | 0.071 | 0.037 | 0.572 |
Rmeas | 0.077 | 0.040 | 0.632 |
Rpim | 0.029 | 0.015 | 0.263 |
Number of reflections | 60184 | 2094 | 8454 |
<I/σ(I)> | 15 | ||
Completeness [%] | 99.6 | 99.5 | 97.6 |
Redundancy | 6.9 | 6.6 | 5.5 |
CC(1/2) | 0.999 | 0.999 | 0.871 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | Libro 24 well sitting drop tray. Reservoir solution: 10% PEG 3350, 0.2M MgOAc Drops composed of 2ul protein + 2 ul reservoir. Frozen seed stock added to ensure nucleation. Crystals should grow overnight at 22C and fully mature within 3 days Apo crystals were soaked with inhibitor as follows: 1ul 100mM compound + 1ul well buffer Add 0.3ul to the drop Incubate at room temperature |