5W1Y
SETD8 in complex with a covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.348, 39.788, 131.895 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 1.700 |
| R-factor | 0.2025 |
| Rwork | 0.201 |
| R-free | 0.23710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ij8 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.616 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.700 | 43.700 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.064 | 0.019 | 0.657 |
| Rmeas | 0.074 | 0.023 | 0.766 |
| Rpim | 0.036 | 0.011 | 0.386 |
| Total number of observations | 132133 | 918 | 6443 |
| Number of reflections | 34422 | ||
| <I/σ(I)> | 15 | 41 | 1.8 |
| Completeness [%] | 99.4 | 96.2 | 96.3 |
| Redundancy | 3.8 | 3.4 | 3.6 |
| CC(1/2) | 0.999 | 0.999 | 0.698 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 0.2 M sodium fluoride, 20% PEG-3350 |
