7OLV
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-31 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.980073 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 91.379, 92.541, 71.387 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.020 - 2.130 |
R-factor | 0.2099 |
Rwork | 0.208 |
R-free | 0.24730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3brb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.145 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 65.020 | 48.070 | 2.337 |
High resolution limit [Å] | 2.130 | 6.821 | 2.146 |
Rmerge | 0.054 | 0.023 | 0.650 |
Rmeas | 0.059 | 0.025 | 0.770 |
Rpim | 0.023 | 0.010 | 0.405 |
Number of reflections | 11729 | 585 | 586 |
<I/σ(I)> | 15.8 | ||
Completeness [%] | 92.3 | 99.3 | 56.6 |
Redundancy | 6.1 | 5.9 | 3.3 |
CC(1/2) | 0.999 | 1.000 | 0.677 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8.5, 4.3 M NaCl |