8TNC
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo niraparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 91.007, 91.007, 203.654 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 78.810 - 1.400 |
| R-factor | 0.2024 |
| Rwork | 0.202 |
| R-free | 0.22620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.908 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHASER (Phaser) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 203.650 | 1.420 |
| High resolution limit [Å] | 1.390 | 1.390 |
| Rmerge | 0.169 | |
| Rpim | 0.028 | |
| Number of reflections | 99665 | 4668 |
| <I/σ(I)> | 17 | |
| Completeness [%] | 99.8 | |
| Redundancy | 37 | |
| CC(1/2) | 1.000 | 0.212 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2M ammonium sulfate |
