6SIS
Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-10 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9750 |
| Spacegroup name | P 32 |
| Unit cell lengths | 99.459, 99.459, 148.426 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.730 - 3.500 |
| R-factor | 0.2208 |
| Rwork | 0.220 |
| R-free | 0.24680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5t35 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.729 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.730 | 49.730 | 3.830 |
| High resolution limit [Å] | 3.500 | 8.570 | 3.500 |
| Rmerge | 0.160 | 0.041 | 0.694 |
| Rmeas | 0.194 | 0.051 | 0.849 |
| Rpim | 0.109 | 0.028 | 0.480 |
| Total number of observations | 3494 | 11242 | |
| Number of reflections | 19211 | 1319 | 4396 |
| <I/σ(I)> | 4.5 | 14.3 | 1 |
| Completeness [%] | 92.6 | 92.4 | 88.4 |
| Redundancy | 2.6 | 2.6 | 2.6 |
| CC(1/2) | 0.984 | 0.994 | 0.543 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 10% (w/v) PEG 8000, 0.1 M Tris-HCl (pH 7.5) and 0.1 M MgCl2 |
