7WNA
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13120
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 | 2020-07-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97892 |
| Spacegroup name | P 41 |
| Unit cell lengths | 106.630, 106.630, 87.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 106.630 - 2.600 |
| R-factor | 0.2116 |
| Rwork | 0.208 |
| R-free | 0.26830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6e6j |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.694 |
| 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] | 106.630 | 29.570 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.126 | 0.072 | 0.670 |
| Rmeas | 0.141 | 0.081 | 0.747 |
| Rpim | 0.061 | 0.036 | 0.325 |
| Total number of observations | 3486 | 19321 | |
| Number of reflections | 30036 | 716 | 3675 |
| <I/σ(I)> | 7.9 | 15.6 | 2.3 |
| Completeness [%] | 98.8 | 92.9 | 100 |
| Redundancy | 5 | 4.9 | 5.3 |
| CC(1/2) | 0.992 | 0.992 | 0.692 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350 |
