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9yg2

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

Method: X-RAY DIFFRACTION D_max: 100.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9yg2
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	29.96 Å
rg_electron	29.58 Å
i0	154467000.00
molecular_weight	66726.0 kDa
excluded_volume	64859 Å³
envelope_volume	112600 Å³
shell_volume	32463 Å³
envelope_diameter	100.9 Å
shell_rg	35.86 Å
envelope_rg	29.92 Å
shape_rg	29.58 Å
total_rg	29.99 Å
total_atoms	5038
n_residues	603
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	100.4 Å
rg_real	30.09 Å
rg_real_error	1.05 Å
i0_real	1.5450e+08
i0_real_error	2.5450e+06
rg_reciprocal	30.04 Å
i0_reciprocal	154500000.0000
total_estimate	0.8722
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.4 Å
skewness	0.443
kurtosis	-0.417
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	32520000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.831; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.903; Smooth: 0.942

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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	37755.1 kDa
ec_number	3.1.3.48
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5280

HHHHHHGENLYFQGSMDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKDILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKHSGGNS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	5-chloro-3-methyl-1-[(3R)-pyrrolidin-3-yl]-1H-indole
formula_weight	234.7 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	204

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6. Citations (1)

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length_a	60.500 Å
length_b	48.380 Å
length_c	120.160 Å
angle_alpha	90.00 °
angle_beta	102.74 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.260 Å
resolution_low	48.580 Å
r_factor	0.1922
r_work	0.1895
r_free	0.2423

fit	/app/data/saxs_computation/yg/9yg2/9yg2.fit
pddf	/app/data/pr_computation/yg/9yg2/9yg2.pr.out
profile	/app/data/saxs_computation/yg/9yg2/9yg2.dat