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13pu

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14262

Method: X-RAY DIFFRACTION D_max: 85.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13pu
deposition_date	2025-09-17
last_revision	2026-02-18
title	PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with Fr14262
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	23.77 Å
rg_electron	23.25 Å
i0	41053800.00
molecular_weight	33313.0 kDa
excluded_volume	32254 Å³
envelope_volume	53867 Å³
shell_volume	20883 Å³
envelope_diameter	90.7 Å
shell_rg	28.59 Å
envelope_rg	23.72 Å
shape_rg	23.17 Å
total_rg	23.87 Å
total_atoms	2510
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	85.6 Å
rg_real	23.98 Å
rg_real_error	0.99 Å
i0_real	4.1050e+07
i0_real_error	6.6650e+05
rg_reciprocal	23.93 Å
i0_reciprocal	41050000.0000
total_estimate	0.8191
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.1 Å
skewness	0.586
kurtosis	-0.033
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	5970000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.678; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.683; Smooth: 0.930

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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	2650

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	N-(2-methylphenyl)-N'-[2-(pyridin-2-yl)ethyl]thiourea
formula_weight	271.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	128

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6. Citations (1)

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length_a	83.030 Å
length_b	83.030 Å
length_c	133.240 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	2.180 Å
resolution_low	34.710 Å
r_factor	0.1808
r_work	0.1797
r_free	0.2016

fit	/app/data/saxs_computation/3p/13pu/13pu.fit
pddf	/app/data/pr_computation/3p/13pu/13pu.pr.out
profile	/app/data/saxs_computation/3p/13pu/13pu.dat