9F1K
First bromodomain of BRD4 in complex with ISOX-DUAL based inhibitor 30
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-18 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.997, 50.706, 59.715 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.700 - 1.610 |
R-factor | 0.173608159233 |
Rwork | 0.171 |
R-free | 0.21511 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.808 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.000 | 1.640 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.041 | 0.786 |
Number of reflections | 15948 | 813 |
<I/σ(I)> | 20.9 | 2.3 |
Completeness [%] | 100.0 | |
Redundancy | 6.4 | |
CC(1/2) | 1.000 | 0.841 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | Protein solution: 10 mg/mL in 25 mM HEPES pH 7.5, 150 mM NaCl, 0.5 mM TCEP, 5% glycerol, 2 mM inhibitor 30. Crystallization condition: 25% PEG 3350, 0.3 M sodium nitrate, 15% ethylene glycol, 0.1 M bis-tris propane pH 8.5. |