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13qe

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with DH-0718

Method: X-RAY DIFFRACTION D_max: 85.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13qe
deposition_date	2025-09-17
last_revision	2026-02-18
title	PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with DH-0718
keywords	PLpro, SARS-CoV-2, 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	23.80 Å
rg_electron	23.20 Å
i0	21822400.00
molecular_weight	35613.0 kDa
excluded_volume	44478 Å³
envelope_volume	53300 Å³
shell_volume	20720 Å³
envelope_diameter	89.6 Å
shell_rg	28.47 Å
envelope_rg	23.62 Å
shape_rg	23.10 Å
total_rg	24.17 Å
total_atoms	2498
n_residues	313
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	85.7 Å
rg_real	24.00 Å
rg_real_error	0.84 Å
i0_real	2.1820e+07
i0_real_error	3.3080e+05
rg_reciprocal	23.95 Å
i0_reciprocal	21820000.0000
total_estimate	0.6636
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	24.1 Å
skewness	0.569
kurtosis	-0.043
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	4140000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.693; Stabil: 0.999; Sysdev: 0.286; Positv: 1.000; Valcen: 0.715; Smooth: 0.974

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Papain-like protease nsp3
formula_weight	39803.1 kDa
ec_number	3.4.19.12,3.4.22.-
mutation	C111S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2836

MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSSLREVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKENSYTTTIKHV

Source

organism	Severe acute respiratory syndrome coronavirus 2
ncbi_taxonomy_id	2697049
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MALONATE ION
formula_weight	102.0 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-one
formula_weight	240.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	263

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6. Citations (1)

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length_a	81.630 Å
length_b	81.630 Å
length_c	134.940 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	trigonal

resolution	1.960 Å
resolution_low	37.950 Å
r_factor	0.1680
r_work	0.1669
r_free	0.1921

fit	/app/data/saxs_computation/3q/13qe/13qe.fit
pddf	/app/data/pr_computation/3q/13qe/13qe.pr.out
profile	/app/data/saxs_computation/3q/13qe/13qe.dat