6P05
Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-06-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.116, 42.175, 89.913 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.370 - 1.540 |
| R-factor | 0.1519 |
| Rwork | 0.150 |
| R-free | 0.17980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.828 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.840 | 19.840 | 1.560 |
| High resolution limit [Å] | 1.540 | 8.410 | 1.540 |
| Rmerge | 0.058 | 0.043 | 0.230 |
| Rmeas | 0.060 | 0.045 | 0.256 |
| Rpim | 0.016 | 0.014 | 0.110 |
| Total number of observations | 296078 | 1625 | 4908 |
| Number of reflections | 22270 | 161 | 973 |
| <I/σ(I)> | 28.3 | 41.6 | 5 |
| Completeness [%] | 99.4 | 92.8 | 89.6 |
| Redundancy | 13.3 | 10.1 | 5 |
| CC(1/2) | 0.999 | 0.994 | 0.979 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 16-18% PEG 4000, 0.1M Tris-HCl pH 8.5, 0.2M LiSO4 |
