7YL2
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y07004
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2015-06-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.180, 50.520, 52.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.530 - 1.620 |
| R-factor | 0.1748 |
| Rwork | 0.173 |
| R-free | 0.20420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.701 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.9) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.880 | 52.880 | 1.640 |
| High resolution limit [Å] | 1.620 | 8.860 | 1.620 |
| Rmerge | 0.065 | 0.040 | 0.710 |
| Rmeas | 0.068 | 0.042 | 0.747 |
| Rpim | 0.021 | 0.012 | 0.229 |
| Total number of observations | 149592 | 1352 | 8236 |
| Number of reflections | 14909 | 132 | 796 |
| <I/σ(I)> | 20.5 | 47.7 | 3.4 |
| Completeness [%] | 91.0 | 99.7 | 99.8 |
| Redundancy | 10 | 10.2 | 10.3 |
| CC(1/2) | 0.999 | 1.000 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | 0.2M Na2NO3, 0.1M HEPES, 20% PEG3350, 10% EtGhly, PH 7.8 |
