6E6E
DGY-06-116, a novel and selective covalent inhibitor of SRC kinase
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 | PIXEL |
Collection date | 2018-06-14 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97951 |
Spacegroup name | P 1 |
Unit cell lengths | 63.534, 84.028, 120.109 |
Unit cell angles | 89.96, 90.05, 90.12 |
Refinement procedure
Resolution | 43.660 - 2.150 |
R-factor | 0.2517 |
Rwork | 0.250 |
R-free | 0.28490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mxo |
RMSD bond length | 0.002 |
RMSD bond angle | 0.592 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.14rc3_3199) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.190 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.127 | 0.964 |
Rpim | 0.076 | |
Number of reflections | 123213 | 6186 |
<I/σ(I)> | 9.68 | |
Completeness [%] | 91.7 | 91.6 |
Redundancy | 3.6 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1M Magnesium Formate Dihydrate; 15% PEG3350 |