6P7Z
Co-crystal Structure of human SMYD3 with Isoxazole Amides Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-10 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.140, 66.179, 107.330 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.621 - 1.190 |
R-factor | 0.1818 |
Rwork | 0.181 |
R-free | 0.19810 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.15.2_3472)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.230 |
High resolution limit [Å] | 1.190 | 2.560 | 1.190 |
Rmerge | 0.070 | 0.043 | 0.460 |
Total number of observations | 501496 | ||
Number of reflections | 138790 | 14217 | 13396 |
<I/σ(I)> | 9.2 | ||
Completeness [%] | 99.0 | 97.5 | 96.8 |
Redundancy | 3.6 | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | Sitting drop, room temp, reservoir is 20%PEG 3350, 0.2M MgOAc protein at 5mg/ml ratio to reservoir is 1:1, seed Soaking: 0.1ul of 200mM compound in DMSO added to drop for 72 hours before harvest |