8PQC
c-KIT kinase domain in complex with avapritinib derivative 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-21 |
Detector | DECTRIS PILATUS3 X 2M |
Wavelength(s) | 0.8731 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.220, 59.220, 192.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.530 - 1.770 |
R-factor | 0.1826 |
Rwork | 0.181 |
R-free | 0.20630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.944 |
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] | 48.150 | 1.800 |
High resolution limit [Å] | 1.770 | 1.770 |
Rmeas | 0.129 | 1.691 |
Number of reflections | 67020 | 3268 |
<I/σ(I)> | 17.03 | 1.48 |
Completeness [%] | 100.0 | 99.5 |
Redundancy | 11.6 | 6.72 |
CC(1/2) | 0.999 | 0.613 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293.15 | 6.6 mg/mL, 750 mM Na3-citrate, 100 mM Hepes, pH 6.5 |