7R8R
Physachenolide C with Bromodomain (BRD3-BD1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-04-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9792 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 44.098, 49.316, 60.779 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.100 - 1.800 |
R-factor | 0.162 |
Rwork | 0.158 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3s91 |
RMSD bond length | 0.013 |
RMSD bond angle | 2.285 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.100 | 1.864 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.064 | 0.782 |
Rmeas | 0.076 | |
Number of reflections | 12117 | 508 |
<I/σ(I)> | 13 | 1.3 |
Completeness [%] | 94.5 | 71.21 |
Redundancy | 5.8 | 4.1 |
CC(1/2) | 0.998 | 0.557 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 10mM CaCl, 50mM Tris-HCl pH 8.5, 30% w/v PEG 4000 |