5U6I
Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.178, 91.416, 62.541 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 17.040 - 1.690 |
R-factor | 0.169 |
Rwork | 0.168 |
R-free | 0.18600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ERK |
RMSD bond length | 0.010 |
RMSD bond angle | 0.980 |
Data reduction software | XDS (VERSION December 6 2010) |
Data scaling software | autoPROC |
Phasing software | MOLREP |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 17.040 | 1.701 |
High resolution limit [Å] | 1.690 | 1.695 |
Rmerge | 0.060 | 0.625 |
Number of reflections | 45409 | |
<I/σ(I)> | 17.2 | |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.4 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | 0.1M MES, PH 6.4, 2.0M AMMONIUM SULFATE, 5% PEG 400, 0.5% DMSO, 1% GLYEROL, 0.0005M OLOMOUCINE, 18 DAY SOAK WITH NEW COMPOUND AT 500 MICROMOLAR CONCENTRATION |