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13pp

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5144

Method: X-RAY DIFFRACTION D_max: 86.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13pp
deposition_date	2025-09-17
last_revision	2026-02-18
title	PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5144
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	23.90 Å
rg_electron	23.26 Å
i0	21618300.00
molecular_weight	35607.0 kDa
excluded_volume	44577 Å³
envelope_volume	53697 Å³
shell_volume	20820 Å³
envelope_diameter	89.7 Å
shell_rg	28.66 Å
envelope_rg	23.66 Å
shape_rg	23.16 Å
total_rg	24.25 Å
total_atoms	2499
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	86.3 Å
rg_real	24.10 Å
rg_real_error	0.81 Å
i0_real	2.1620e+07
i0_real_error	3.0700e+05
rg_reciprocal	24.05 Å
i0_reciprocal	21620000.0000
total_estimate	0.8239
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.3 Å
skewness	0.568
kurtosis	-0.051
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	3793000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.691; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.711; Smooth: 0.922

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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	2499

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	N-methyl-1-[3-(pyridin-3-yl)phenyl]methanamine
formula_weight	198.3 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	83.740 Å
length_b	83.740 Å
length_c	133.470 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	2.980 Å
resolution_low	37.920 Å
r_factor	0.1915
r_work	0.1899
r_free	0.2228

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

PanDDA analysis group deposition -- Crystal structure of PLpro-C111S in complex with PS-5144

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction