8TNB
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo mefuparib
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 | 2023-05-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 90.206, 90.206, 202.113 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 78.120 - 1.400 |
R-factor | 0.2185 |
Rwork | 0.218 |
R-free | 0.23670 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.076 |
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] | 202.110 | 1.410 |
High resolution limit [Å] | 1.390 | 1.390 |
Rmerge | 0.138 | |
Rpim | 0.016 | |
Number of reflections | 97882 | 4412 |
<I/σ(I)> | 24.9 | |
Completeness [%] | 99.3 | |
Redundancy | 74.2 | |
CC(1/2) | 1.000 | 0.005 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 2M ammonium sulfate |