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9u96

SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide

Method: X-RAY DIFFRACTION D_max: 83.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u96
deposition_date	2025-03-27
last_revision	2026-02-04
title	SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide
keywords	complex, 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	26.52 Å
rg_electron	25.54 Å
i0	75959100.00
molecular_weight	67651.0 kDa
excluded_volume	84396 Å³
envelope_volume	99924 Å³
shell_volume	32371 Å³
envelope_diameter	86.5 Å
shell_rg	33.03 Å
envelope_rg	25.57 Å
shape_rg	25.51 Å
total_rg	26.38 Å
total_atoms	4742
n_residues	615
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	83.5 Å
rg_real	26.38 Å
rg_real_error	0.46 Å
i0_real	7.5960e+07
i0_real_error	1.0650e+06
rg_reciprocal	26.43 Å
i0_reciprocal	75960000.0000
total_estimate	0.9064
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	34.8 Å
skewness	0.147
kurtosis	-0.561
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	42290000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.927; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (2)

Entity 1 polymer

description	3C-like proteinase nsp5
formula_weight	33518.2 kDa
ec_number	3.4.22.69
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4742

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSAGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT

Source

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

Entity 2 polymer

description	LEU-THR-LEU-GLN-SER
formula_weight	560.6 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	C,D

LTLQS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

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6. Citations (1)

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length_a	123.855 Å
length_b	81.078 Å
length_c	63.651 Å
angle_alpha	90.00 °
angle_beta	90.50 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	3.430 Å
resolution_low	29.990 Å
r_factor	0.2186
r_work	0.2172
r_free	0.2448

fit	/app/data/saxs_computation/u9/9u96/9u96.fit
pddf	/app/data/pr_computation/u9/9u96/9u96.pr.out
profile	/app/data/saxs_computation/u9/9u96/9u96.dat

SARS-CoV2 Main protease(Mpro) complexed with TAB1 peptide

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

5. Entities & Polymer Info (2)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)