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13qu

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-4774

Method: X-RAY DIFFRACTION D_max: 85.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13qu
deposition_date	2025-09-17
last_revision	2026-02-18
title	PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-4774
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	23.68 Å
rg_electron	23.18 Å
i0	41257500.00
molecular_weight	33252.0 kDa
excluded_volume	32112 Å³
envelope_volume	53289 Å³
shell_volume	20726 Å³
envelope_diameter	89.6 Å
shell_rg	28.40 Å
envelope_rg	23.58 Å
shape_rg	23.11 Å
total_rg	23.79 Å
total_atoms	2501
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	85.3 Å
rg_real	23.88 Å
rg_real_error	0.81 Å
i0_real	4.1260e+07
i0_real_error	6.3520e+05
rg_reciprocal	23.84 Å
i0_reciprocal	41260000.0000
total_estimate	0.8246
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.0 Å
skewness	0.579
kurtosis	-0.039
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	5849000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.684; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.687; Smooth: 0.981

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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	2669

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	1

Entity 4 non-polymer

description	3-bromo-1H-pyrazolo[3,4-c]pyridine
formula_weight	198.0 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	168

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6. Citations (1)

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length_a	82.230 Å
length_b	82.230 Å
length_c	135.000 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	2.100 Å
resolution_low	26.920 Å
r_factor	0.1815
r_work	0.1798
r_free	0.2158

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