8DYR
BRD4-D1 in complex with BET inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.230, 47.807, 60.937 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.610 - 1.470 |
| R-factor | 0.1834 |
| Rwork | 0.183 |
| R-free | 0.19680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.309 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.18.2_3874: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.810 | 47.810 | 1.490 |
| High resolution limit [Å] | 1.470 | 8.050 | 1.470 |
| Rmerge | 0.054 | 0.017 | 1.178 |
| Rmeas | 0.059 | 0.018 | 1.277 |
| Rpim | 0.023 | 0.007 | 0.486 |
| Total number of observations | 149569 | 985 | 7105 |
| Number of reflections | 22651 | 177 | 1077 |
| <I/σ(I)> | 20.1 | 76.8 | 1.6 |
| Completeness [%] | 99.9 | 99.6 | 98.5 |
| Redundancy | 6.6 | 5.6 | 6.6 |
| CC(1/2) | 1.000 | 1.000 | 0.649 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 200 mM Magnesium Chloride, 100 mM HEPES pH 7.5, 25% PEG 3350 |
