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13rx

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344

Method: X-RAY DIFFRACTION D_max: 67.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13rx
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-0006344
keywords	Macrodomain, ADP-ribose, SARS-CoV-2, fragment-based drug discovery, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	21.62 Å
rg_electron	20.82 Å
i0	21810800.00
molecular_weight	36097.0 kDa
excluded_volume	45481 Å³
envelope_volume	52922 Å³
shell_volume	21352 Å³
envelope_diameter	68.8 Å
shell_rg	27.05 Å
envelope_rg	20.89 Å
shape_rg	20.81 Å
total_rg	21.69 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/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	67.6 Å
rg_real	21.57 Å
rg_real_error	0.35 Å
i0_real	2.1810e+07
i0_real_error	2.8960e+05
rg_reciprocal	21.58 Å
i0_reciprocal	21810000.0000
total_estimate	0.9041
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.8 Å
skewness	0.284
kurtosis	-0.398
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	3442000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.921; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.986

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Non-structural protein 3
formula_weight	18178.8 kDa
ec_number	3.4.19.121, 3.4.22.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7191

SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL

Source

organism	Severe acute respiratory syndrome coronavirus 2
ncbi_taxonomy_id	2697049
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;(4M)-4-(4-{[8-(methanesulfonyl)-2-oxo-3-oxa-1,8-diazaspiro[4.5]decan-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile ;
formula_weight	471.5 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	460

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6. Citations (1)

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length_a	88.655 Å
length_b	88.655 Å
length_c	39.630 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43
int_tables_number	78
crystal_system	—

resolution	1.040 Å
resolution_low	44.330 Å
r_factor	0.1604
r_work	0.1593
r_free	0.1823

fit	/app/data/saxs_computation/3r/13rx/13rx.fit
pddf	/app/data/pr_computation/3r/13rx/13rx.pr.out
profile	/app/data/saxs_computation/3r/13rx/13rx.dat

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction