6ZS4
Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-05-26 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.91842 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 126.270, 29.740, 36.610 |
Unit cell angles | 90.00, 96.41, 90.00 |
Refinement procedure
Resolution | 36.400 - 2.000 |
R-factor | 0.190112310974 |
Rwork | 0.188 |
R-free | 0.23046 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5fh7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.779 |
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] | 36.400 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.098 | 0.360 |
Number of reflections | 9289 | 690 |
<I/σ(I)> | 7.5 | 3 |
Completeness [%] | 99.0 | |
Redundancy | 4 | |
CC(1/2) | 0.992 | 0.944 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 30% PEG 5000 MME, 0.2 M (NH4)2SO4, 0.1 M MES pH 5.8 |