9QNV
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound 2
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 | 2018-06-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.915870 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.263, 43.862, 77.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.945 - 1.226 |
| Rwork | 0.117 |
| R-free | 0.14820 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.998 |
| Data reduction software | XDS (Jun 30, 2024) |
| Data scaling software | Aimless (0.7.15) |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.945 | 38.944 | 1.253 |
| High resolution limit [Å] | 1.226 | 3.450 | 1.226 |
| Rmerge | 0.043 | 0.025 | 0.242 |
| Rmeas | 0.048 | 0.027 | 0.307 |
| Rpim | 0.019 | 0.011 | 0.185 |
| Total number of observations | 11588 | 4056 | |
| Number of reflections | 37506 | 1875 | 1875 |
| <I/σ(I)> | 20.59 | 53.55 | 3.57 |
| Completeness [%] | 98.2 | 100 | 78.8 |
| Completeness (spherical) [%] | 100.0 | 78.8 | |
| Completeness (ellipsoidal) [%] | 100.0 | 78.8 | |
| Redundancy | 5.26 | 6.18 | 2.16 |
| CC(1/2) | 0.999 | 0.999 | 0.888 |
| Anomalous completeness (spherical) | 100.0 | 51.5 | |
| Anomalous completeness | 100.0 | 51.5 | |
| Anomalous redundancy | 3.6 | 1.4 | |
| CC(ano) | 0.027 | -0.521 | |
| |DANO|/σ(DANO) | 0.7 | 0.8 |
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 |
