7AW4
MerTK kinase domain with type 3 inhibitor from a DNA-encoded library
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 50.568, 90.490, 69.415 |
| Unit cell angles | 90.00, 99.37, 90.00 |
Refinement procedure
| Resolution | 39.480 - 1.980 |
| R-factor | 0.215 |
| Rwork | 0.214 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.860 | 49.860 | 2.030 |
| High resolution limit [Å] | 1.980 | 8.850 | 1.980 |
| Rmerge | 0.154 | 0.056 | 1.235 |
| Rmeas | 0.184 | 0.067 | 1.478 |
| Rpim | 0.100 | 0.036 | 0.804 |
| Total number of observations | 141247 | 1639 | 10252 |
| Number of reflections | 42994 | 511 | 3185 |
| <I/σ(I)> | 4.6 | 12.2 | 1.1 |
| Completeness [%] | 99.9 | 99.6 | 99.9 |
| Redundancy | 3.3 | 3.2 | 3.2 |
| CC(1/2) | 0.987 | 0.992 | 0.556 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 293 | 0.3 mM protein co-crystallised with 0.5 mM compound (1 % DMSO) in 25 % PEG3350, 0.2 M MgCl2, 0.1 M PCTP pH 7.5 |
