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9x7i

Crystal of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 3

Method: X-RAY DIFFRACTION D_max: 175.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9x7i
deposition_date	2025-10-16
title	Crystal of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 3
keywords	Protease, Mpro, Viral protein-inhibitor complex, 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	51.77 Å
rg_electron	51.70 Å
i0	1769660000.00
molecular_weight	229100.0 kDa
excluded_volume	219930 Å³
envelope_volume	456590 Å³
shell_volume	76162 Å³
envelope_diameter	167.1 Å
shell_rg	52.03 Å
envelope_rg	50.73 Å
shape_rg	51.70 Å
total_rg	51.72 Å
total_atoms	17253
n_residues	2300
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	175.5 Å
rg_real	51.81 Å
rg_real_error	2.22 Å
i0_real	1.7700e+09
i0_real_error	3.9250e+07
rg_reciprocal	51.72 Å
i0_reciprocal	1769000000.0000
total_estimate	0.8896
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	52.6 Å
skewness	0.255
kurtosis	-0.674
angular_range	— – 0.1500 Å⁻¹
current_alpha	0.0000
highest_alpha	51570000.0000
n_real_points	31
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.896; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.874

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like protease
formula_weight	33037.3 kDa
src_method	man
entity_count	8

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H
atom_count	17407

SGLRKMAQPSGLVEPCIVRVSYGNNVLNGLWLGDEVICPRHVIASDTTRVINYENEMSSVRLHNFSVSKNNVFLGVVSAKYKGVNLVLKVNQVNPNTPEHKFKSIKAGESFNILACYEGCPGSVYGVNMRSQGTIKGSFIAGTCGSVGYVSENATLYFVYMHHLELGNGSHVGSNLEGEMYGGYEDQPSMQLEGTNVMSSDNVVAFLYAALINGERWFVTNTSMSLESYNTWAKTNSFTELSSTDAFSMLAAKTGQSVEKLLDSIVRLNKGFGGRTILSYGSLCDEFTPTEVIRQMYGVNLQ

Source

organism	Canine coronavirus 2
ncbi_taxonomy_id	2185079
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide ;
formula_weight	483.6 kDa
src_method	syn
entity_count	8

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	154

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6. Citations (1)

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length_a	159.119 Å
length_b	125.566 Å
length_c	158.604 Å
angle_alpha	90.00 °
angle_beta	90.76 °
angle_gamma	90.00 °
z_pdb	32

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.230 Å
resolution_low	31.720 Å
r_factor	0.2389
r_work	0.2368
r_free	0.2804

fit	/app/data/saxs_computation/x7/9x7i/9x7i.fit
pddf	/app/data/pr_computation/x7/9x7i/9x7i.pr.out
profile	/app/data/saxs_computation/x7/9x7i/9x7i.dat

Crystal of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with compound 3

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