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9san

Crystal structure of SARS-CoV-2 NSP14 in complex with compound 27

Method: X-RAY DIFFRACTION D_max: 98.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9san
deposition_date	2025-08-07
title	Crystal structure of SARS-CoV-2 NSP14 in complex with compound 27
keywords	NSP14, SARS-CoV-2 NSP14, 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	32.15 Å
rg_electron	31.44 Å
i0	285066000.00
molecular_weight	91077.0 kDa
excluded_volume	88416 Å³
envelope_volume	158610 Å³
shell_volume	41405 Å³
envelope_diameter	102.8 Å
shell_rg	39.09 Å
envelope_rg	31.01 Å
shape_rg	31.41 Å
total_rg	31.95 Å
total_atoms	6845
n_residues	882
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	98.8 Å
rg_real	31.97 Å
rg_real_error	0.50 Å
i0_real	2.8510e+08
i0_real_error	3.7230e+06
rg_reciprocal	32.05 Å
i0_reciprocal	285100000.0000
total_estimate	0.9087
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	42.3 Å
skewness	0.090
kurtosis	-0.640
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	25440000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.958; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.938

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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	59544.2 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	6898

AENVTGLFKDCSKVITGLHPTQAPTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFAVAGCHATREAVGTNLPLQLGFSTGVNLVAVPTGYVDTPNNTDFSRVSAKPPPGDQFKHLIPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYATHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNLNLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGKQVVSDIDYVPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFDTYNLWNTFTR

Source

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

Entity 2 non-polymer

description	(2~{R},3~{R},4~{S},5~{S})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)oxolane-3,4-diol
formula_weight	415.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	IMIDAZOLE
formula_weight	69.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

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

Entity 5 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	7

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	53

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6. Citations (1)

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length_a	67.814 Å
length_b	102.076 Å
length_c	91.254 Å
angle_alpha	90.00 °
angle_beta	109.27 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.730 Å
resolution_low	54.230 Å
r_factor	0.2150
r_work	0.2137
r_free	0.2642

fit	/app/data/saxs_computation/sa/9san/9san.fit
pddf	/app/data/pr_computation/sa/9san/9san.pr.out
profile	/app/data/saxs_computation/sa/9san/9san.dat