9DMC
Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.18 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.456, 74.906, 85.115 |
| Unit cell angles | 98.31, 105.04, 105.38 |
Refinement procedure
| Resolution | 25.000 - 3.000 |
| R-factor | 0.29363 |
| Rwork | 0.292 |
| R-free | 0.31655 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.921 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.770 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.062 | 0.578 |
| Rmeas | 0.072 | 0.683 |
| Rpim | 0.037 | 0.356 |
| Total number of observations | 67358 | 9464 |
| Number of reflections | 18710 | 2783 |
| <I/σ(I)> | 15.1 | 1.9 |
| Completeness [%] | 93.9 | |
| Redundancy | 3.6 | 3.4 |
| CC(1/2) | 0.998 | 0.918 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5 |
