8AHE
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 | 2021-11-27 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 109.119, 109.119, 136.207 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 85.161 - 2.108 |
Rwork | 0.184 |
R-free | 0.23470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3beo |
RMSD bond length | 0.012 |
RMSD bond angle | 1.632 |
Data reduction software | XDS (Feb 5, 2021) |
Data scaling software | Aimless (V0.7.7) |
Phasing software | REFMAC (5) |
Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 85.161 | 2.285 |
High resolution limit [Å] | 2.108 | 2.108 |
Rmerge | 0.216 | 2.657 |
Number of reflections | 39374 | 1970 |
<I/σ(I)> | 13.7 | 1.5 |
Completeness [%] | 95.6 | 58.7 |
Redundancy | 26.8 | 25.5 |
CC(1/2) | 0.999 | 0.582 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 292 | 0.2 M Ammonium sulfate 50 mM BIS-TRIS pH 5.6 28% PEG 3350 |