8V92
BRD4 BD1 liganded with macrocyclic compound 2b (JJ-II-352A)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2019-06-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.270, 45.830, 79.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.560 - 1.270 |
| R-factor | 0.137 |
| Rwork | 0.136 |
| R-free | 0.15800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.169 |
| 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] | 39.560 | 1.300 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Rmeas | 0.062 | 0.496 |
| Number of reflections | 35616 | 2487 |
| <I/σ(I)> | 28.3 | 4.9 |
| Completeness [%] | 97.7 | 93.6 |
| Redundancy | 7.1 | 5.7 |
| CC(1/2) | 0.999 | 0.886 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 50 mM Tris pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG 3,350 |
