6DDI
Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue
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 | 2017-12-03 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.010, 55.851, 66.613 |
| Unit cell angles | 90.00, 94.17, 90.00 |
Refinement procedure
| Resolution | 32.103 - 1.500 |
| R-factor | 0.1459 |
| Rwork | 0.145 |
| R-free | 0.17350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uyh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.977 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.530 |
| High resolution limit [Å] | 1.497 | 3.780 | 1.500 |
| Rmerge | 0.046 | 0.024 | 0.644 |
| Rmeas | 0.049 | 0.026 | 0.699 |
| Rpim | 0.018 | 0.009 | 0.269 |
| Number of reflections | 68247 | 4484 | 4249 |
| <I/σ(I)> | 49.4 | ||
| Completeness [%] | 98.0 | 99.9 | 97.9 |
| Redundancy | 7 | 7.4 | 6.6 |
| CC(1/2) | 1.000 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | PEG 3350, ammonium sulfate, HEPES |
