7AVY
MerTK kinase domain in complex with quinazoline-based inhbitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-24 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 31 1 2 |
| Unit cell lengths | 68.890, 68.890, 177.580 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 59.660 - 2.310 |
| R-factor | 0.23 |
| Rwork | 0.228 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 177.580 | 177.580 | 2.370 |
| High resolution limit [Å] | 2.310 | 10.330 | 2.310 |
| Rmerge | 0.047 | 0.032 | 1.551 |
| Rmeas | 0.050 | 0.035 | 1.656 |
| Rpim | 0.016 | 0.012 | 0.575 |
| Total number of observations | 206918 | 2402 | 13012 |
| Number of reflections | 21601 | 287 | 1575 |
| <I/σ(I)> | 16.8 | 57.3 | 1.3 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 9.6 | 8.4 | 8.3 |
| CC(1/2) | 0.999 | 0.999 | 0.661 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 293 | co-crystallisation of 0.3 mM protein with 0.5 mM compound (1 % DMSO) in 1.8 M lithium sulfate, 0.1 M PCTP pH 6.5 |
