8V9F
BRD4 BD1 liganded with macrocyclic compound 2d (JJ-II-363A)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2019-06-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.030, 43.240, 81.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.500 - 1.220 |
| R-factor | 0.1722 |
| Rwork | 0.171 |
| R-free | 0.19990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.178 |
| Data reduction software | XDS (BUILT=20190315) |
| Data scaling software | XSCALE (BUILT=20190315) |
| Phasing software | PHENIX ((1.20.1_4487: ???)) |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.500 | 1.250 |
| High resolution limit [Å] | 1.220 | 1.220 |
| Rmeas | 0.055 | 0.782 |
| Number of reflections | 38315 | 2468 |
| <I/σ(I)> | 18.7 | 3.1 |
| Completeness [%] | 94.5 | 83.5 |
| Redundancy | 7.5 | 7.1 |
| CC(1/2) | 0.999 | 0.820 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350 |
