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9yg0

Targeting PTPN22 at non-orthosteric binding sites - a fragment approach

Method: X-RAY DIFFRACTION D_max: 144.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9yg0
deposition_date	2025-09-27
title	Targeting PTPN22 at non-orthosteric binding sites - a fragment approach
keywords	non-receptor protein tyrosine phosphatase, IMMUNE SYSTEM; IMMUNE SYSTEM
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	42.62 Å
rg_electron	42.53 Å
i0	286591000.00
molecular_weight	141340.0 kDa
excluded_volume	177710 Å³
envelope_volume	237270 Å³
shell_volume	49594 Å³
envelope_diameter	151.4 Å
shell_rg	44.20 Å
envelope_rg	41.84 Å
shape_rg	42.53 Å
total_rg	42.62 Å
total_atoms	19606
n_residues	1208
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	144.5 Å
rg_real	42.79 Å
rg_real_error	1.42 Å
i0_real	2.8660e+08
i0_real_error	5.6070e+06
rg_reciprocal	42.63 Å
i0_reciprocal	286500000.0000
total_estimate	0.8541
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	54.7 Å
skewness	0.383
kurtosis	-0.371
angular_range	— – 0.1850 Å⁻¹
current_alpha	0.0001
highest_alpha	36740000.0000
n_real_points	38
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.847; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.922; Smooth: 0.636

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Tyrosine-protein phosphatase non-receptor type 22
formula_weight	37886.3 kDa
ec_number	3.1.3.48
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	20363

MHHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ETHANOL
formula_weight	46.1 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	5

Entity 5 non-polymer

description	1-[(3S)-3-amino-2,3-dihydro-1H-indol-1-yl]-3-phenylpropan-1-one
formula_weight	266.3 kDa
src_method	syn
entity_count	4

Entity 6 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	742

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6. Citations (1)

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length_a	120.023 Å
length_b	48.395 Å
length_c	120.139 Å
angle_alpha	90.00 °
angle_beta	102.67 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.760 Å
resolution_low	58.610 Å
r_factor	0.2112
r_work	0.2093
r_free	0.2401

fit	/app/data/saxs_computation/yg/9yg0/9yg0.fit
pddf	/app/data/pr_computation/yg/9yg0/9yg0.pr.out
profile	/app/data/saxs_computation/yg/9yg0/9yg0.dat