8GCY
Co-crystal structure of CBL-B in complex with N-Aryl isoindolin-1-one inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-11 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.937, 76.093, 105.464 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.680 - 1.810 |
| R-factor | 0.19669 |
| Rwork | 0.195 |
| R-free | 0.22962 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.451 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (REFMAC 5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.840 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.064 | 0.940 |
| Number of reflections | 35624 | 1755 |
| <I/σ(I)> | 36 | |
| Completeness [%] | 98.6 | 98.3 |
| Redundancy | 10.9 | 9.9 |
| CC(1/2) | 0.997 | 0.827 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 0.1 M Imidazole, 0.1 M MES monohydrate pH 6.5 0.09 M Sodium nitrate, 0.09 M Sodium phosphate dibasic, 0.09M Ammonium sulfate 12.5% v/v MPD; 12.5% PEG1000; 12.5% w/v PEG 3350 |
