6DUV
Crystal structure of the second bromodomain of human BRD4 in complex with MS417 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-19 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 74.580, 74.580, 111.470 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.196 - 1.800 |
| R-factor | 0.1616 |
| Rwork | 0.160 |
| R-free | 0.18800 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.625 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.588 | 42.196 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.030 | 0.502 | |
| Rmeas | 0.071 | 0.032 | 0.545 |
| Rpim | 0.022 | 0.010 | 0.206 |
| Total number of observations | 327247 | 11129 | 27575 |
| Number of reflections | 33150 | 1189 | 4230 |
| <I/σ(I)> | 20.8 | 44.9 | 3.3 |
| Completeness [%] | 97.8 | 99.7 | 86.8 |
| Redundancy | 9.9 | 9.4 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 10.5 | 290 | 2.0 Ammonium Sulfate, 0.2 M Lithium Sulfate, CAPS pH10.5 |
