8Z69
Crystal Structure of the second bromodomain of human BRD2 BD2 in complex with the inhibitor Y13195
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2024-03-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.270, 95.530, 110.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.240 - 1.770 |
| R-factor | 0.18196 |
| Rwork | 0.181 |
| R-free | 0.19904 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7wni |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.498 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.240 | 1.800 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.050 | 1.040 |
| Rmeas | 0.052 | 1.147 |
| Rpim | 0.015 | 0.470 |
| Total number of observations | 20828 | |
| Number of reflections | 91270 | 3819 |
| <I/σ(I)> | 23.6 | 1.5 |
| Completeness [%] | 98.5 | |
| Redundancy | 11.4 | 5.5 |
| CC(1/2) | 1.000 | 0.616 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 277 | 3.5 M Sodium formate, 0.1 M Sodium acetate trihydrate pH 4.6 |
