8BDX
Ternary complex between VCB, BRD4-BD2 and PROTAC 48
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 | 2022-02-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 32 |
| Unit cell lengths | 82.341, 82.341, 168.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 71.310 - 2.930 |
| R-factor | 0.1891 |
| Rwork | 0.185 |
| R-free | 0.25780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5t35 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 71.310 | 71.309 | 3.060 |
| High resolution limit [Å] | 2.928 | 8.170 | 2.928 |
| Rmerge | 0.069 | 0.025 | 1.386 |
| Rmeas | 0.077 | 0.028 | 1.549 |
| Rpim | 0.033 | 0.012 | 0.689 |
| Total number of observations | 6472 | 6373 | |
| Number of reflections | 25269 | 1263 | 1264 |
| <I/σ(I)> | 14.3 | 44.9 | 1.2 |
| Completeness [%] | 93.5 | 100 | 43.9 |
| Redundancy | 5.3 | 5.1 | 5 |
| CC(1/2) | 0.999 | 0.999 | 0.455 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG 3350, 0.02M sodium/potassium phosphate, 0.1M bis-Tris propane pH 7.5 |
