7WNI
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13158
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 PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 108.685, 108.685, 81.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.850 - 3.120 |
| R-factor | 0.2104 |
| Rwork | 0.208 |
| R-free | 0.25750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6e6j |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.711 |
| 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] | 76.850 | 76.850 | 3.340 |
| High resolution limit [Å] | 3.120 | 8.830 | 3.120 |
| Rmerge | 0.301 | 0.182 | 0.739 |
| Rmeas | 0.332 | 0.217 | 0.813 |
| Rpim | 0.136 | 0.113 | 0.331 |
| Total number of observations | 50495 | 2160 | 8907 |
| Number of reflections | 9140 | 472 | 1607 |
| <I/σ(I)> | 4 | 6.2 | 2.2 |
| Completeness [%] | 99.9 | 99.8 | 100 |
| Redundancy | 5.5 | 4.6 | 5.5 |
| CC(1/2) | 0.798 | 0.699 | 0.819 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Sodium malonate pH 4.0, 20% w/v Polyethylene glycol 3,350 |
