5F60
Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-11-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.970, 44.310, 78.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.385 - 1.350 |
| Rwork | 0.136 |
| R-free | 0.17070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o78 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.275 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.385 | 1.390 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.044 | 0.020 |
| Rmeas | 0.048 | 0.022 |
| Total number of observations | 211992 | |
| Number of reflections | 29887 | 395 |
| <I/σ(I)> | 29 | 5.06 |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 7.1 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM SG3-014 |
