9QOB
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound 4
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 31.961, 47.092, 79.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.450 - 1.370 |
| R-factor | 0.1712 |
| Rwork | 0.170 |
| R-free | 0.19620 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS (Jun 30, 2024) |
| Data scaling software | Aimless (0.7.15) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.450 | 40.450 | 1.393 |
| High resolution limit [Å] | 1.370 | 3.717 | 1.370 |
| Rmerge | 0.058 | 0.035 | 0.319 |
| Rmeas | 0.063 | 0.039 | 0.362 |
| Rpim | 0.025 | 0.015 | 0.166 |
| Total number of observations | 142865 | 8559 | 4839 |
| Number of reflections | 23965 | 1400 | 1091 |
| <I/σ(I)> | 17.55 | 41.42 | 3.73 |
| Completeness [%] | 92.7 | 98.2 | 84.3 |
| Redundancy | 5.96 | 6.11 | 4.44 |
| CC(1/2) | 0.999 | 0.999 | 0.902 |
| Anomalous redundancy | 3.2 | 3.6 | 2.4 |
| CC(ano) | -0.198 | -0.289 | 0.062 |
| |DANO|/σ(DANO) | 0.7 | 0.7 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M bis-tris-propane pH 7.9, 20% PEG3350, 0.2M sodium fluoride, 10% ethylene glycol |
