8AHG
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
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 | 2021-09-19 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 61.822, 61.822, 180.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.496 - 1.885 |
Rwork | 0.178 |
R-free | 0.22650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bva |
RMSD bond length | 0.008 |
RMSD bond angle | 1.539 |
Data reduction software | XDS (Feb 5, 2021) |
Data scaling software | Aimless (V0.7.7) |
Refinement software | REFMAC (5.8.0349) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.496 | 1.952 |
High resolution limit [Å] | 1.885 | 1.885 |
Rmerge | 0.090 | 3.058 |
Rmeas | 0.092 | 3.115 |
Rpim | 0.018 | 0.588 |
Number of reflections | 27812 | 1390 |
<I/σ(I)> | 22.7 | 1 |
Completeness [%] | 95.3 | 50.6 |
Redundancy | 26.4 | 27.2 |
CC(1/2) | 1.000 | 0.638 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 0.8M Na/K tartrate 0.1M Tris pH 8.5 |