7WMQ
Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13157
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 21 21 21 |
| Unit cell lengths | 90.080, 95.080, 110.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.040 - 2.370 |
| R-factor | 0.1885 |
| Rwork | 0.187 |
| R-free | 0.21090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6e6j |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.409 |
| 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] | 72.040 | 43.660 | 2.460 |
| High resolution limit [Å] | 2.370 | 8.870 | 2.370 |
| Rmerge | 0.189 | 0.085 | 0.865 |
| Rmeas | 0.207 | 0.095 | 0.951 |
| Rpim | 0.083 | 0.040 | 0.391 |
| Total number of observations | 4912 | 23283 | |
| Number of reflections | 37617 | 847 | 4045 |
| <I/σ(I)> | 7.2 | 13.7 | 2.2 |
| Completeness [%] | 95.9 | 99.4 | 100 |
| Redundancy | 6.1 | 5.8 | 5.8 |
| CC(1/2) | 0.986 | 0.978 | 0.713 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 3.5 M Sodium formate, 0.1 M Sodium acetate trihydrate pH 4.6 |
