7WLN
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 197 |
| Detector technology | PIXEL |
| Collection date | 2021-07-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 90.970, 95.762, 110.085 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.250 - 2.850 |
| R-factor | 0.1859 |
| Rwork | 0.183 |
| R-free | 0.23150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6e6j |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.643 |
| Data reduction software | XDS |
| 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] | 72.250 | 19.770 | 3.000 |
| High resolution limit [Å] | 2.850 | 9.010 | 2.850 |
| Rmerge | 0.200 | 0.106 | 0.891 |
| Rmeas | 0.244 | 0.116 | 0.958 |
| Rpim | 0.091 | 0.046 | 0.347 |
| Total number of observations | 4319 | 24283 | |
| Number of reflections | 22992 | 737 | 3317 |
| <I/σ(I)> | 6.4 | 12.2 | 2.1 |
| Completeness [%] | 99.6 | 90.6 | 99.9 |
| Redundancy | 6.9 | 5.9 | 7.3 |
| CC(1/2) | 0.982 | 0.983 | 0.745 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 8% v/v Tacsimate pH 5.0, 20% w/v Polyethylene glycol 3,350 |
