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9rhx

SARS-CoV-2 main protease 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	9rhx
deposition_date	2025-06-10
last_revision	2025-07-09
title	SARS-CoV-2 main protease 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	26.60 Å
rg_electron	25.53 Å
i0	75289500.00
molecular_weight	67724.0 kDa
excluded_volume	84609 Å³
envelope_volume	100780 Å³
shell_volume	32575 Å³
envelope_diameter	87.6 Å
shell_rg	33.20 Å
envelope_rg	25.65 Å
shape_rg	25.58 Å
total_rg	26.18 Å
total_atoms	9375
n_residues	607
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	26.46 Å
rg_real_error	0.53 Å
i0_real	7.5290e+07
i0_real_error	1.0260e+06
rg_reciprocal	26.51 Å
i0_reciprocal	75290000.0000
total_estimate	0.9075
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	34.6 Å
skewness	0.156
kurtosis	-0.546
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	39680000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

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	9594

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

Source

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

Entity 2 non-polymer

description	2-pyridin-3-ylquinazoline
formula_weight	207.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	211

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6. Citations (1)

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length_a	68.110 Å
length_b	99.250 Å
length_c	103.980 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	1.620 Å
resolution_low	71.794 Å
r_factor	—
r_work	0.1946
r_free	0.2227

fit	/app/data/saxs_computation/rh/9rhx/9rhx.fit
pddf	/app/data/pr_computation/rh/9rhx/9rhx.pr.out
profile	/app/data/saxs_computation/rh/9rhx/9rhx.dat