8PQF
c-KIT kinase domain in complex with avapritinib derivative 12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-10 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.090, 59.250, 191.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.000 - 1.900 |
R-factor | 0.1968 |
Rwork | 0.196 |
R-free | 0.21860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.633 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.960 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmeas | 0.094 | 1.597 |
Number of reflections | 53195 | 7488 |
<I/σ(I)> | 14.58 | 1.53 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.36 | 12.86 |
CC(1/2) | 0.999 | 0.738 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 285.15 | 3 mg/mL, 21% PEG3350, 125 mM Li3-citrate |