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9vuv

Crystal structure of SADS-CoV main protease (Lys35Val/Cys224Ser) in complex with SY110

Method: X-RAY DIFFRACTION D_max: 81.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vuv
deposition_date	2025-07-14
title	Crystal structure of SADS-CoV main protease (Lys35Val/Cys224Ser) in complex with SY110
keywords	swine acute diarrhea syndrome coronavirus, main protease, 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	26.45 Å
rg_electron	25.31 Å
i0	72464100.00
molecular_weight	66777.0 kDa
excluded_volume	83586 Å³
envelope_volume	98703 Å³
shell_volume	32101 Å³
envelope_diameter	87.5 Å
shell_rg	33.00 Å
envelope_rg	25.39 Å
shape_rg	25.32 Å
total_rg	26.07 Å
total_atoms	4707
n_residues	601
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	81.2 Å
rg_real	26.31 Å
rg_real_error	0.56 Å
i0_real	7.2460e+07
i0_real_error	9.6660e+05
rg_reciprocal	26.35 Å
i0_reciprocal	72470000.0000
total_estimate	0.9011
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	36.6 Å
skewness	0.124
kurtosis	-0.578
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	33270000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.933; Stabil: 0.993; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.936

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ORF1ab polyprotein
formula_weight	32367.6 kDa
mutation	K35V,C224S
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,A
atom_count	5372

AGLKKMAQPSGLVEPCVVRVSYGNTVLNGVWLDDVVYCPRHVLASDTTVTIDYDAVYHSMRLHNFSISKGNVFLGVVGAVMQGANLVITVSQANVNTPSYSFRTLKAGECFNILACYDGTPAGVYGVNLRSTHTIKGSFVNGACGSPGFVMNGHKVEFVYMHQIELGNASHVGSDMFGNIYGGFEDQPSIQLEGVATLITENVIAFLYAALINGERWWCSNERSTIDSFNEWALGNGFTNLVSGDGFSMLAAKTGVDVCQLLSAIQRLATGLGGKTILGYASLTDEYTLSEVVRQMYGVNI

Source

organism	Swine acute diarrhea syndrome coronavirus
ncbi_taxonomy_id	2032731
host_organism	Escherichia coli

Entity 2 non-polymer

description	;(1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide ;
formula_weight	538.6 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL
formula_weight	326.4 kDa
src_method	syn
entity_count	3

Entity 4 non-polymer

description	TETRAETHYLENE GLYCOL
formula_weight	194.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	566

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6. Citations (1)

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length_a	90.827 Å
length_b	184.746 Å
length_c	63.802 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.000 Å
resolution_low	31.440 Å
r_factor	0.1883
r_work	0.1867
r_free	0.2181

fit	/app/data/saxs_computation/vu/9vuv/9vuv.fit
pddf	/app/data/pr_computation/vu/9vuv/9vuv.pr.out
profile	/app/data/saxs_computation/vu/9vuv/9vuv.dat