7WMU
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 197 |
| Detector technology | PIXEL |
| Collection date | 2021-05-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 48.410, 35.570, 73.563 |
| Unit cell angles | 90.00, 96.51, 90.00 |
Refinement procedure
| Resolution | 42.450 - 1.730 |
| R-factor | 0.1518 |
| Rwork | 0.150 |
| R-free | 0.18470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qew |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.782 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.450 | 38.240 | 1.760 |
| High resolution limit [Å] | 1.730 | 8.990 | 1.730 |
| Rmerge | 0.114 | 0.044 | 0.819 |
| Rmeas | 0.126 | 0.052 | 0.905 |
| Rpim | 0.052 | 0.025 | 0.377 |
| Total number of observations | 632 | 3966 | |
| Number of reflections | 13041 | 106 | 710 |
| <I/σ(I)> | 13.5 | 29.2 | 3.8 |
| Completeness [%] | 99.1 | 98.9 | 98.1 |
| Redundancy | 5.6 | 6 | 5.6 |
| CC(1/2) | 0.992 | 0.915 | 0.772 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350 |
