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 |