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9r5t

NSP14 IN COMPLEX WITH LIGAND TDI-016037-NX-1

Method: X-RAY DIFFRACTION D_max: 97.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r5t
deposition_date	2025-05-09
title	NSP14 IN COMPLEX WITH LIGAND TDI-016037-NX-1
keywords	NOVEL CORONAVIRUS, VIRAL PROTEIN, PROTEROS, PROTEROS BIOSTRUCTURES GMBH; 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	31.88 Å
rg_electron	31.12 Å
i0	315694000.00
molecular_weight	95395.0 kDa
excluded_volume	92332 Å³
envelope_volume	162200 Å³
shell_volume	42497 Å³
envelope_diameter	102.0 Å
shell_rg	39.01 Å
envelope_rg	30.81 Å
shape_rg	31.09 Å
total_rg	31.65 Å
total_atoms	7158
n_residues	860
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	97.3 Å
rg_real	31.69 Å
rg_real_error	0.84 Å
i0_real	3.1570e+08
i0_real_error	5.0780e+06
rg_reciprocal	31.77 Å
i0_reciprocal	315700000.0000
total_estimate	0.9101
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	40.9 Å
skewness	0.085
kurtosis	-0.645
angular_range	— – 0.2500 Å⁻¹
current_alpha	0.0000
highest_alpha	28230000.0000
n_real_points	51
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.962; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.946

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4. Crystallography & Experiment

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5. Entities & Polymer Info (10)

Entity 1 polymer

description	Guanine-N7 methyltransferase nsp14
formula_weight	59872.5 kDa
ec_number	2.1.1.56,3.1.13.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7501

SAENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFAVAGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTRLQ

Source

organism	Severe acute respiratory syndrome coronavirus
ncbi_taxonomy_id	2901879
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	7

Entity 3 non-polymer

description	S-ADENOSYL-L-HOMOCYSTEINE
formula_weight	384.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	~{N}-[(1-cyclopropyl-6-fluoranyl-indazol-7-yl)methyl]-1,5-dimethyl-4-[(7-methyl-2~{H}-indazol-5-yl)sulfonyl]pyrrole-2-carboxamide
formula_weight	520.6 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	4

Entity 6 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	13

Entity 7 non-polymer

description	IMIDAZOLE
formula_weight	69.1 kDa
src_method	syn
entity_count	5

Entity 8 non-polymer

description	ISOPROPYL ALCOHOL
formula_weight	60.1 kDa
src_method	syn
entity_count	4

Entity 9 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 10 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	343

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6. Citations (1)

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length_a	67.236 Å
length_b	100.946 Å
length_c	90.251 Å
angle_alpha	90.00 °
angle_beta	108.12 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.890 Å
resolution_low	54.050 Å
r_factor	0.1903
r_work	0.1894
r_free	0.2270

fit	/app/data/saxs_computation/r5/9r5t/9r5t.fit
pddf	/app/data/pr_computation/r5/9r5t/9r5t.pr.out
profile	/app/data/saxs_computation/r5/9r5t/9r5t.dat