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9qxh

SARS-CoV-2 nsp14 with 2,5-dichloro-4-methylthiophene-3-sulfonamide

Method: X-RAY DIFFRACTION D_max: 88.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qxh
deposition_date	2025-04-15
last_revision	2026-04-29
title	SARS-CoV-2 nsp14 with 2,5-dichloro-4-methylthiophene-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	27.12 Å
rg_electron	26.70 Å
i0	85117400.00
molecular_weight	48433.0 kDa
excluded_volume	46814 Å³
envelope_volume	79598 Å³
shell_volume	25898 Å³
envelope_diameter	91.1 Å
shell_rg	32.94 Å
envelope_rg	26.83 Å
shape_rg	26.66 Å
total_rg	27.28 Å
total_atoms	3626
n_residues	452
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	88.1 Å
rg_real	27.26 Å
rg_real_error	0.79 Å
i0_real	8.5120e+07
i0_real_error	1.2360e+06
rg_reciprocal	27.22 Å
i0_reciprocal	85120000.0000
total_estimate	0.8751
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.4 Å
skewness	0.415
kurtosis	-0.546
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	7141000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.850; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.917; Smooth: 0.904

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

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	3842

TMLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ

Source

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

Entity 2 non-polymer

description	2,5-dichloro-4-methylthiophene-3-sulfonamide
formula_weight	246.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
formula_weight	238.3 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	3

Entity 6 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	3

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	180

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6. Citations (1)

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length_a	67.759 Å
length_b	67.885 Å
length_c	138.030 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	2.100 Å
resolution_low	60.920 Å
r_factor	0.2159
r_work	0.2137
r_free	0.2565

fit	/app/data/saxs_computation/qx/9qxh/9qxh.fit
pddf	/app/data/pr_computation/qx/9qxh/9qxh.pr.out
profile	/app/data/saxs_computation/qx/9qxh/9qxh.dat