8BDT
Ternary complex between VCB, BRD4-BD2 and PROTAC 51
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 | 82.483, 82.483, 169.088 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.800 - 2.700 |
| R-factor | 0.1905 |
| Rwork | 0.188 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5t35 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.731 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.800 | 65.802 | 2.890 |
| High resolution limit [Å] | 2.700 | 7.821 | 2.704 |
| Rmerge | 0.081 | 0.031 | 1.240 |
| Rmeas | 0.089 | 0.035 | 1.385 |
| Rpim | 0.039 | 0.015 | 0.612 |
| Total number of observations | 7485 | 7372 | |
| Number of reflections | 29056 | 1456 | 1453 |
| <I/σ(I)> | 12.3 | 34.7 | 1.3 |
| Completeness [%] | 91.0 | 99.9 | 46.9 |
| Redundancy | 5.3 | 5.1 | 5.1 |
| CC(1/2) | 0.999 | 0.999 | 0.463 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M sodium malonate dibasic monohydrate, 20% (w/v) PEG 3350 |
