8PBO
Deep interactome learning for generative drug design
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.413, 60.611, 117.945 |
Unit cell angles | 90.00, 102.86, 90.00 |
Refinement procedure
Resolution | 44.280 - 1.850 |
Rwork | 0.171 |
R-free | 0.21280 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 2.100 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.280 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 55065 | 3364 |
<I/σ(I)> | 17.1 | |
Completeness [%] | 100.0 | |
Redundancy | 7 | |
CC(1/2) | 0.999 | 0.903 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 1.6 M Ammoniumsulphate, 0.1 M Tris/HCl pH 7.5 |