6P6K
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 | CCD |
Collection date | 2015-08-05 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.07805 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.719, 66.038, 105.773 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.519 - 1.550 |
R-factor | 0.1798 |
Rwork | 0.178 |
R-free | 0.21420 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.14_3260)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 66.038 | 10.000 | 1.556 |
High resolution limit [Å] | 1.550 | 7.193 | 1.550 |
Rmerge | 0.063 | 0.034 | 0.564 |
Rmeas | 0.071 | 0.038 | 0.633 |
Rpim | 0.030 | 0.016 | 0.281 |
Total number of observations | 300533 | ||
Number of reflections | 61152 | 641 | 593 |
<I/σ(I)> | 14.6 | ||
Completeness [%] | 98.0 | 89 | 96.1 |
Redundancy | 4.9 | 4.3 | 5 |
CC(1/2) | 0.998 | 0.998 | 0.826 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | apo crystals : room temp, Linbro tray, hanging drop, 1+1, reservoir is 10% PEG 3350, 0.2M MgOAc seeding: scratch seed Soaks: 2ul of 200mM compound in DMSO mixed with 2x well solution (20% PEG3350, 0.4M MgOAc) |