13ri
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094
SAXS Profile
P(r) Distribution
1. Structure Basics
| entry_id | 13ri |
| deposition_date | 2025-10-09 |
| last_revision | 2026-01-28 |
| title | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094 |
| keywords | Macrodomain, ADP-ribose, SARS-CoV-2, fragment-based drug discovery, VIRAL PROTEIN; VIRAL PROTEIN |
| method | X-RAY DIFFRACTION |
Download Data
2. SAXS Parameters (CRYSOL)
| rg_guinier | 21.65 Å |
| rg_electron | 20.84 Å |
| i0 | 21778700.00 |
| molecular_weight | 36097.0 kDa |
| excluded_volume | 45481 ų |
| envelope_volume | 52944 ų |
| shell_volume | 21353 ų |
| envelope_diameter | 68.9 Å |
| shell_rg | 27.17 Å |
| envelope_rg | 20.89 Å |
| shape_rg | 20.83 Å |
| total_rg | 21.71 Å |
| total_atoms | 5107 |
| n_residues | 336 |
| n_harmonics | 20 |
| q_range | — – 0.5000 Å−1 |
| n_points | 101 |
| shell_type | directional |
| solvent_density | 0.3340 e/ų |
| contrast_shell | 0.0300 e/ų |
| crysol_version | 4.1.3 |
3. P(r) Analysis (GNOM)
| dmax | 68.2 Å |
| rg_real | 21.59 Å |
| rg_real_error | 0.40 Å |
| i0_real | 2.1780e+07 |
| i0_real_error | 2.8730e+05 |
| rg_reciprocal | 21.60 Å |
| i0_reciprocal | 21780000.0000 |
| total_estimate | 0.9029 |
| solution_quality | EXCELLENT a EXCELLENT solution |
| n_peaks | 2 |
| r_peak_primary | 25.4 Å |
| skewness | 0.285 |
| kurtosis | -0.400 |
| angular_range | — – 0.3650 Å−1 |
| current_alpha | 0.0000 |
| highest_alpha | 3416000.0000 |
| n_real_points | 68 |
| gnom_version | 4.1.3 |
| quality_criteria | AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.998 |