5OP2
Structure of CHK1 10-pt. mutant complex with arylbenzamide LRRK2 inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-11-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97932 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.130, 66.080, 55.180 |
Unit cell angles | 90.00, 99.30, 90.00 |
Refinement procedure
Resolution | 44.540 - 1.900 |
R-factor | 0.1613 |
Rwork | 0.159 |
R-free | 0.20000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5oop |
RMSD bond length | 0.020 |
RMSD bond angle | 1.947 |
Data scaling software | SCALA (3.3.16) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.458 | 54.458 | 1.890 |
High resolution limit [Å] | 1.830 | 7.090 | 1.830 |
Rmerge | 0.028 | 0.355 | |
Rmeas | 0.055 | 0.034 | 0.447 |
Rpim | 0.030 | 0.019 | 0.267 |
Total number of observations | 90466 | ||
Number of reflections | 27663 | 510 | 2346 |
<I/σ(I)> | 15.9 | 20.1 | 2.2 |
Completeness [%] | 97.8 | 98.6 | 85.7 |
Redundancy | 3.3 | 3.2 | 2.6 |
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 |