8AHH
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 | 61.897, 61.897, 180.162 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.539 - 2.037 |
Rwork | 0.184 |
R-free | 0.25010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bva |
RMSD bond length | 0.009 |
RMSD bond angle | 1.531 |
Data reduction software | XDS (Fe5 5, 2021) |
Data scaling software | Aimless (V0.7.7) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.589 | 2.173 |
High resolution limit [Å] | 2.037 | 2.037 |
Rmerge | 0.097 | 2.747 |
Rmeas | 0.099 | 2.801 |
Rpim | 0.019 | 0.542 |
Number of reflections | 20091 | 1005 |
<I/σ(I)> | 21.4 | 1.4 |
Completeness [%] | 94.6 | 52.6 |
Redundancy | 26 | 26.3 |
CC(1/2) | 1.000 | 0.699 |
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 |