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 |