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) |