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 |