5OQ8
Structure of CHK1 12-pt. mutant complex with arylbenzamide LRRK2 inhibitor
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 | 2012-08-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.880, 65.860, 55.060 |
Unit cell angles | 90.00, 99.58, 90.00 |
Refinement procedure
Resolution | 40.000 - 2.000 |
R-factor | 0.1669 |
Rwork | 0.165 |
R-free | 0.19980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5op2 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.898 |
Data scaling software | Aimless (0.1.16) |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.250 | 44.250 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.074 | 0.025 | 0.786 |
Rmeas | 0.091 | 0.030 | 0.978 |
Rpim | 0.053 | 0.018 | 0.573 |
Total number of observations | 61075 | ||
Number of reflections | 22077 | 251 | 1638 |
<I/σ(I)> | 10.9 | ||
Completeness [%] | 98.4 | 92.1 | 99.3 |
Redundancy | 2.8 | 2.6 | 2.7 |
CC(1/2) | 0.996 | 0.997 | 0.379 |
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 |