6PAF
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] | 295 |
Detector technology | CCD |
Collection date | 2015-08-05 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.07805 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.971, 65.991, 106.544 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.995 - 1.241 |
R-factor | 0.1729 |
Rwork | 0.172 |
R-free | 0.18750 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5hi7 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.16-3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.280 |
High resolution limit [Å] | 1.240 | 2.670 | 1.240 |
Rmerge | 0.072 | 0.054 | 0.417 |
Rmeas | 0.081 | 0.061 | 0.468 |
Rpim | 0.036 | 0.028 | 0.207 |
Total number of observations | 571090 | ||
Number of reflections | 118748 | 12396 | 10916 |
<I/σ(I)> | 12.4 | ||
Completeness [%] | 97.0 | 97.1 | 90.5 |
Redundancy | 4.8 | 4.4 | 4.8 |
CC(1/2) | 0.995 | 0.875 |
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 |