5OOT
Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.270, 66.280, 54.920 |
| Unit cell angles | 90.00, 101.99, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.100 |
| R-factor | 0.1782 |
| Rwork | 0.176 |
| R-free | 0.22370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5oop |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.866 |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.282 | 44.282 | 2.140 |
| High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
| Rmerge | 0.072 | 0.598 | |
| Rmeas | 0.117 | 0.088 | 0.834 |
| Rpim | 0.066 | 0.046 | 0.478 |
| Total number of observations | 52134 | 662 | 3852 |
| Number of reflections | 18302 | 213 | 1376 |
| <I/σ(I)> | 7.3 | 16.9 | 2.3 |
| Completeness [%] | 96.9 | 93.6 | 98.3 |
| Redundancy | 2.8 | 3.1 | 2.8 |
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 |
