7DT2
Strategic design of catalytic lysine-targeting reversible covalent BCR-ABL Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-07-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95372 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 105.692, 132.302, 56.344 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.076 - 2.300 |
R-factor | 0.2076 |
Rwork | 0.206 |
R-free | 0.23710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qoh |
RMSD bond length | 0.003 |
RMSD bond angle | 0.561 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.080 | 49.080 | 2.230 |
High resolution limit [Å] | 2.160 | 8.930 | 2.160 |
Rmerge | 0.162 | 0.038 | 1.670 |
Rmeas | 0.175 | 0.042 | 1.817 |
Rpim | 0.067 | 0.016 | 0.709 |
Total number of observations | 290468 | 4254 | 22760 |
Number of reflections | 42873 | 709 | 3569 |
<I/σ(I)> | 7.2 | 28.6 | 0.9 |
Completeness [%] | 99.8 | 99 | 97.7 |
Redundancy | 6.8 | 6 | 6.4 |
CC(1/2) | 0.997 | 0.999 | 0.460 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277.15 | 1% Tryptone, 0.05M Hepes sodium pH 7, 20% w/v Polyethylene glycol 3350 |