5JWM
Bivalent BET Bromodomain Inhibition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-10-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9792 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.670, 107.140, 74.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.561 - 1.710 |
| R-factor | 0.1459 |
| Rwork | 0.145 |
| R-free | 0.16750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.440 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.560 | 43.560 | 1.750 |
| High resolution limit [Å] | 1.710 | 7.650 | 1.710 |
| Rmerge | 0.046 | 0.034 | 0.658 |
| Rmeas | 0.054 | 0.041 | 0.775 |
| Rpim | 0.027 | 0.023 | 0.402 |
| Total number of observations | 119782 | 1155 | 8916 |
| Number of reflections | 32881 | ||
| <I/σ(I)> | 16.8 | 42.3 | 2.2 |
| Completeness [%] | 99.1 | 91.8 | 99.5 |
| Redundancy | 3.6 | 3 | 3.7 |
| CC(1/2) | 0.999 | 0.996 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 2M ammonium sulfate, 0.1M BisTris (pH 5.5) |
