9BPY
Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+
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 | 2024-03-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.18 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.664, 74.142, 85.182 |
| Unit cell angles | 98.49, 105.16, 104.80 |
Refinement procedure
| Resolution | 19.950 - 2.800 |
| R-factor | 0.22588 |
| Rwork | 0.224 |
| R-free | 0.25758 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.882 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.950 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.088 | 1.314 |
| Rmeas | 0.099 | 1.475 |
| Rpim | 0.044 | 0.661 |
| Total number of observations | 16836 | |
| Number of reflections | 23920 | 3494 |
| <I/σ(I)> | 12.4 | 1.1 |
| Completeness [%] | 97.9 | |
| Redundancy | 4.9 | 4.8 |
| CC(1/2) | 0.998 | 0.608 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | PARP1 ART (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5 |
