5L6P
EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.240, 56.950, 126.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.870 - 2.260 |
| R-factor | 0.206 |
| Rwork | 0.205 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zfy |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.870 | 37.870 | 2.380 |
| High resolution limit [Å] | 2.260 | 7.140 | 2.260 |
| Rmerge | 0.090 | 0.059 | 0.340 |
| Rmeas | 0.099 | ||
| Rpim | 0.040 | ||
| Total number of observations | 93600 | ||
| Number of reflections | 15994 | ||
| <I/σ(I)> | 13.2 | ||
| Completeness [%] | 95.6 | 98.9 | 75.7 |
| Redundancy | 5.9 | 5.5 | 4 |
| CC(1/2) | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 1,4-dioxane, Tris buffer, magnesium chloride |
