8TN1
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - apo
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 | 2023-06-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 90.518, 90.518, 202.328 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 78.390 - 1.610 |
R-factor | 0.214 |
Rwork | 0.213 |
R-free | 0.24970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
Data reduction software | XDS |
Data scaling software | pointless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.390 | 1.640 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.115 | |
Rmeas | 0.117 | |
Rpim | 0.015 | |
Number of reflections | 61025 | 61437 |
<I/σ(I)> | 26.8 | |
Completeness [%] | 95.9 | |
Redundancy | 20 | |
CC(1/2) | 1.000 | 0.092 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2M ammonium sulfate |