7AVX
MerTK kinase domain in complex with NPS-1034
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 | 2016-02-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.641, 92.694, 70.118 |
| Unit cell angles | 90.00, 105.91, 90.00 |
Refinement procedure
| Resolution | 54.530 - 2.440 |
| R-factor | 0.2159 |
| Rwork | 0.214 |
| R-free | 0.25860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.530 | 54.530 | 2.500 |
| High resolution limit [Å] | 2.440 | 10.910 | 2.440 |
| Rmerge | 0.118 | 0.050 | 0.742 |
| Rmeas | 0.142 | 0.061 | 0.957 |
| Rpim | 0.078 | 0.034 | 0.595 |
| Total number of observations | 78024 | 918 | 3328 |
| Number of reflections | 25043 | 303 | 1531 |
| <I/σ(I)> | 6.2 | 14.7 | 1.2 |
| Completeness [%] | 97.9 | 99.5 | 81.3 |
| Redundancy | 3.1 | 3 | 2.2 |
| CC(1/2) | 0.991 | 0.995 | 0.683 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | co-crystallisation of 0.3 mM protein with 0.5 mM compound (1 % DMSO) in 4.0 M sodium chloride, 0.1 M Tris pH 8.5 |
