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9qrb

SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonamide

Method: X-RAY DIFFRACTION D_max: 87.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qrb
deposition_date	2025-04-03
last_revision	2026-04-29
title	SARS-CoV-2 nsp14 with 2,5-dichlorothiophene-3-sulfonamide
keywords	SARS-CoV-2, nsp14, Fragment screening, 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	27.37 Å
rg_electron	26.93 Å
i0	86593100.00
molecular_weight	48751.0 kDa
excluded_volume	47045 Å³
envelope_volume	80822 Å³
shell_volume	26096 Å³
envelope_diameter	92.0 Å
shell_rg	33.10 Å
envelope_rg	27.03 Å
shape_rg	26.88 Å
total_rg	27.50 Å
total_atoms	3637
n_residues	453
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	87.5 Å
rg_real	27.51 Å
rg_real_error	0.59 Å
i0_real	8.6590e+07
i0_real_error	1.2210e+06
rg_reciprocal	27.47 Å
i0_reciprocal	86590000.0000
total_estimate	0.8792
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.413
kurtosis	-0.558
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	7462000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.869; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.924; Smooth: 0.893

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Guanine-N7 methyltransferase nsp14
formula_weight	59548.2 kDa
ec_number	2.1.1.56,3.1.13.-
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3952

TMLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ

Source

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

Entity 2 non-polymer

description	2,5-dichlorothiophene-3-sulfonamide
formula_weight	232.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	284

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6. Citations (1)

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length_a	67.982 Å
length_b	68.380 Å
length_c	139.268 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.940 Å
resolution_low	61.090 Å
r_factor	0.1950
r_work	0.1930
r_free	0.2329

fit	/app/data/saxs_computation/qr/9qrb/9qrb.fit
pddf	/app/data/pr_computation/qr/9qrb/9qrb.pr.out
profile	/app/data/saxs_computation/qr/9qrb/9qrb.dat