5OPB
Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor
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 | 2016-07-20 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.920, 66.110, 54.800 |
Unit cell angles | 90.00, 99.65, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.550 |
R-factor | 0.1648 |
Rwork | 0.164 |
R-free | 0.18930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5oop |
RMSD bond length | 0.023 |
RMSD bond angle | 2.246 |
Data scaling software | Aimless (0.5.26) |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.830 | 41.830 | 1.550 |
High resolution limit [Å] | 1.510 | 6.750 | 1.510 |
Rmerge | 0.034 | 0.024 | 0.544 |
Rmeas | 0.042 | 0.030 | 0.748 |
Rpim | 0.025 | 0.017 | 0.510 |
Total number of observations | 113306 | ||
Number of reflections | 44891 | 560 | 1869 |
<I/σ(I)> | 15.5 | ||
Completeness [%] | 90.6 | 95.2 | 51.5 |
Redundancy | 2.5 | 2.7 | 1.5 |
CC(1/2) | 0.999 | 0.998 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 7% PEG 8000, 0.1 M MES buffer pH 6.5, 20% ethylene glycol |