7WL4
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50
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 | 2021-06-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.858, 42.484, 107.309 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 107.310 - 1.820 |
| R-factor | 0.1855 |
| Rwork | 0.183 |
| R-free | 0.22120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6viw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.563 |
| Data reduction software | XDS |
| 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] | 107.310 | 19.750 | 1.860 |
| High resolution limit [Å] | 1.820 | 8.920 | 1.820 |
| Rmerge | 0.077 | 0.070 | 0.398 |
| Rmeas | 0.084 | 0.076 | 0.431 |
| Rpim | 0.032 | 0.029 | 0.163 |
| Total number of observations | 2463 | 20211 | |
| Number of reflections | 48377 | 413 | 2975 |
| <I/σ(I)> | 14.3 | 24.7 | 4.3 |
| Completeness [%] | 99.1 | 89.9 | 99.5 |
| Redundancy | 6.6 | 6 | 6.8 |
| CC(1/2) | 0.997 | 0.996 | 0.954 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550 |
