8AHI
PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER X8 PROTEUM |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-24 |
| Detector | Bruker PHOTON III |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 61.913, 61.913, 181.903 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.603 - 2.690 |
| Rwork | 0.155 |
| R-free | 0.24890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bva |
| RMSD bond length | 0.011 |
| RMSD bond angle | 2.027 |
| Data reduction software | SAINT (V8.40A) |
| Data scaling software | SADABS (V2014/5) |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.603 | 2.730 |
| High resolution limit [Å] | 2.690 | 2.690 |
| Rmerge | 0.207 | 0.555 |
| Number of reflections | 18685 | 435 |
| <I/σ(I)> | 10.07 | 3.45 |
| Completeness [%] | 99.2 | 100 |
| Redundancy | 14.25 | 14.25 |
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 |
