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9vuu

Crystal structure of SADS-CoV main protease (Lys35Val) in complex with 27h

Method: X-RAY DIFFRACTION D_max: 81.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vuu
deposition_date	2025-07-14
title	Crystal structure of SADS-CoV main protease (Lys35Val) in complex with 27h
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	26.53 Å
rg_electron	25.41 Å
i0	70294200.00
molecular_weight	65382.0 kDa
excluded_volume	81679 Å³
envelope_volume	97697 Å³
shell_volume	31713 Å³
envelope_diameter	83.5 Å
shell_rg	32.92 Å
envelope_rg	25.44 Å
shape_rg	25.41 Å
total_rg	26.21 Å
total_atoms	4594
n_residues	598
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	81.0 Å
rg_real	26.38 Å
rg_real_error	0.45 Å
i0_real	7.0290e+07
i0_real_error	9.1700e+05
rg_reciprocal	26.43 Å
i0_reciprocal	70300000.0000
total_estimate	0.9111
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	36.5 Å
skewness	0.107
kurtosis	-0.599
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	32030000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.951; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ORF1ab polyprotein
formula_weight	32511.8 kDa
mutation	K35V
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4863

AGLKKMAQPSGLVEPCVVRVSYGNTVLNGVWLDDVVYCPRHVLASDTTVTIDYDAVYHSMRLHNFSISKGNVFLGVVGAVMQGANLVITVSQANVNTPSYSFRTLKAGECFNILACYDGTPAGVYGVNLRSTHTIKGSFVNGACGSPGFVMNGHKVEFVYMHQIELGNASHVGSDMFGNIYGGFEDQPSIQLEGVATLITENVIAFLYAALINGERWWCSNERCTIDSFNEWALGNGFTNLVSGDGFSMLAAKTGVDVCQLLSAIQRLATGLGGKTILGYASLTDEYTLSEVVRQMYGVNIQ

Source

organism	Swine acute diarrhea syndrome coronavirus
ncbi_taxonomy_id	2032731
host_organism	Escherichia coli

Entity 2 non-polymer

description	;(2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide ;
formula_weight	564.6 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	218

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6. Citations (1)

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length_a	121.238 Å
length_b	91.299 Å
length_c	67.890 Å
angle_alpha	90.00 °
angle_beta	94.97 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.400 Å
resolution_low	47.120 Å
r_factor	0.1704
r_work	0.1675
r_free	0.2272

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

Crystal structure of SADS-CoV main protease (Lys35Val) in complex with 27h

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