6P6G
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-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2015-08-05 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.07805 |
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 - 1.590 |
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 | PHENIX |
Refinement software | PHENIX ((1.14_3260)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.640 | 1.710 | 1.670 |
High resolution limit [Å] | 1.590 | 1.660 | 1.590 |
Rmerge | 0.071 | 0.037 | 0.572 |
Rmeas | 0.077 | 0.040 | 0.632 |
Rpim | 0.029 | 0.015 | 0.263 |
Total number of observations | 413998 | ||
Number of reflections | 60184 | 100 | 8454 |
<I/σ(I)> | 15 | ||
Completeness [%] | 99.6 | 97.6 | |
Redundancy | 6.9 | 5.5 | |
CC(1/2) | 0.999 | 0.999 | 0.871 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | Sitting Drop, Linbro tray, room temp, reservoir is 10% PEG 3350, 0.2M MgOAc , protein:reservoir is 1:1, streak seed soaking: 2ul 20%PEG 3350, 0.4M MgOAc added to 2ul protein, mix and add 0.3ul to drop, store at 295 |