5OPS
Structure of CHK1 10-pt. mutant complex with pyrrolopyridine LRRK2 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-04-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.998, 66.060, 53.957 |
| Unit cell angles | 90.00, 100.98, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.000 |
| R-factor | 0.1625 |
| Rwork | 0.160 |
| R-free | 0.20150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nvr |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.812 |
| 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] | 44.174 | 44.174 | 2.090 |
| High resolution limit [Å] | 1.979 | 6.260 | 1.980 |
| Rmerge | 0.024 | 0.220 | |
| Rmeas | 0.058 | 0.033 | 0.331 |
| Rpim | 0.033 | 0.019 | 0.192 |
| Total number of observations | 60633 | ||
| Number of reflections | 21501 | 698 | 3102 |
| <I/σ(I)> | 13.3 | 24.1 | 3.5 |
| Completeness [%] | 99.0 | 96.7 | 98.4 |
| Redundancy | 2.8 | 2.8 | 2.9 |
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 |
