7AW3
MerTK kinase domain with type 1 inhibitor from a DNA-encoded library
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.600, 91.900, 71.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.090 - 1.990 |
| R-factor | 0.217 |
| Rwork | 0.216 |
| R-free | 0.24500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.800 | 64.800 | 2.040 |
| High resolution limit [Å] | 1.990 | 8.900 | 1.990 |
| Rmerge | 0.074 | 0.032 | 1.441 |
| Rmeas | 0.081 | 0.035 | 1.574 |
| Rpim | 0.032 | 0.015 | 0.626 |
| Total number of observations | 130879 | 1478 | 9408 |
| Number of reflections | 21058 | 277 | 1523 |
| <I/σ(I)> | 10.4 | 30.7 | 1.3 |
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 6.2 | 5.3 | 6.2 |
| CC(1/2) | 0.999 | 0.998 | 0.761 |
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 crystal soaked for 24 h with 20 mM compound and 20 % DMSO |
