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9rj8

SARS-CoV-2 with a bound inhibitor

Method: X-RAY DIFFRACTION D_max: 83.1 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rj8
deposition_date	2025-06-12
last_revision	2025-07-09
title	SARS-CoV-2 with a bound inhibitor
keywords	protease, inhibitor, HYDROLASE; HYDROLASE
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	26.58 Å
rg_electron	25.55 Å
i0	74325000.00
molecular_weight	67069.0 kDa
excluded_volume	83727 Å³
envelope_volume	99216 Å³
shell_volume	32144 Å³
envelope_diameter	86.9 Å
shell_rg	33.03 Å
envelope_rg	25.62 Å
shape_rg	25.60 Å
total_rg	26.15 Å
total_atoms	9289
n_residues	605
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	83.1 Å
rg_real	26.45 Å
rg_real_error	0.51 Å
i0_real	7.4330e+07
i0_real_error	1.0990e+06
rg_reciprocal	26.49 Å
i0_reciprocal	74330000.0000
total_estimate	0.9070
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	36.0 Å
skewness	0.150
kurtosis	-0.549
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	38270000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.933; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like proteinase nsp5
formula_weight	33825.5 kDa
ec_number	3.4.22.69
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	9734

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Source

organism	Severe acute respiratory syndrome coronavirus 2
ncbi_taxonomy_id	2697049
host_organism	Escherichia coli

Entity 2 non-polymer

description	4-fluoranyl-~{N}-(3-phenoxypropyl)-~{N}-(1,2-thiazol-5-ylmethyl)-2,3-dihydroindole-1-carboxamide
formula_weight	411.5 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	410

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6. Citations (1)

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length_a	67.802 Å
length_b	101.812 Å
length_c	103.946 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.433 Å
resolution_low	72.735 Å
r_factor	—
r_work	0.1594
r_free	0.2168

fit	/app/data/saxs_computation/rj/9rj8/9rj8.fit
pddf	/app/data/pr_computation/rj/9rj8/9rj8.pr.out
profile	/app/data/saxs_computation/rj/9rj8/9rj8.dat

SARS-CoV-2 with a bound inhibitor

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