7AW2
MerTK kinase domain with type 1.5 inhibitor from a DNA-encoded library
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-23 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 0.98010 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 92.280, 94.350, 71.370 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.730 - 2.100 |
| R-factor | 0.208 |
| Rwork | 0.207 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.440 | 48.440 | 2.150 |
| High resolution limit [Å] | 2.100 | 9.380 | 2.100 |
| Rmerge | 0.059 | 0.025 | 1.237 |
| Rmeas | 0.064 | 0.027 | 1.343 |
| Rpim | 0.025 | 0.011 | 0.514 |
| Total number of observations | 124104 | 1386 | 8740 |
| Number of reflections | 18583 | 243 | 1321 |
| <I/σ(I)> | 15.8 | 52.2 | 1.4 |
| Completeness [%] | 99.7 | 99.1 | 96.2 |
| Redundancy | 6.7 | 5.7 | 6.6 |
| CC(1/2) | 0.999 | 0.999 | 0.737 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 0.5 mM protein was crystallised in 4.3 M sodium chloride, 0.1 M Tris pH 8.5 and soaked for 24 h with 20 mM compound and 20 % DMSO |
