7WN5
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13142
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 | 2021-01-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.979, 63.610, 72.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.710 - 1.700 |
| R-factor | 0.2317 |
| Rwork | 0.230 |
| R-free | 0.26870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4qew |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.728 |
| 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] | 47.710 | 41.630 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.119 | 0.066 | 0.733 |
| Rmeas | 0.125 | 0.070 | 0.774 |
| Rpim | 0.040 | 0.023 | 0.246 |
| Total number of observations | 2125 | 12963 | |
| Number of reflections | 26476 | 223 | 1367 |
| <I/σ(I)> | 8.2 | 15.5 | 2.5 |
| Completeness [%] | 99.9 | 99.5 | 99.7 |
| Redundancy | 9.5 | 9.5 | 9.5 |
| CC(1/2) | 0.998 | 0.995 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2,000 |
