6I3U
Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models
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 | 2016-04-09 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 84.170, 167.170, 61.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 83.580 - 2.090 |
R-factor | 0.19096 |
Rwork | 0.189 |
R-free | 0.23556 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ls8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.447 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 83.580 | 2.130 |
High resolution limit [Å] | 2.090 | 2.090 |
Rmerge | 0.084 | 0.820 |
Rmeas | 0.093 | 0.978 |
Rpim | 0.037 | 0.521 |
Number of reflections | 51984 | 2465 |
<I/σ(I)> | 12.8 | 1.2 |
Completeness [%] | 99.5 | 95.4 |
Redundancy | 6 | 3.2 |
CC(1/2) | 0.999 | 0.645 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.4 M Sodium Malonate pH 7.0, 0.1 M Bis-Tris Propane pH 7.0 |