8PQE
c-KIT kinase domain in complex with avapritinib derivative 11
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 | 2021-02-17 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9998 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.970, 62.520, 191.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.690 - 2.000 |
| R-factor | 0.2156 |
| Rwork | 0.213 |
| R-free | 0.25560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.015 |
| 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] | 44.690 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmeas | 0.067 | 2.250 |
| Number of reflections | 48848 | 6557 |
| <I/σ(I)> | 19.57 | 1.22 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 13.28 | 13.98 |
| CC(1/2) | 1.000 | 0.701 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.5 | 285.15 | 7.5 mg/mL, 12% PEG8000 20% Ethylen glycole, 30 mM NaI, 30 mM NaF, 30 mM NaBr, 100 mM Tris-Bicine, pH 9.5 |
