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9s3a

TaGST-10 in complex with deoxynivalenol-13-glutathione

Method: X-RAY DIFFRACTION D_max: 66.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s3a
deposition_date	2025-07-24
title	TaGST-10 in complex with deoxynivalenol-13-glutathione
keywords	GLUTATHIONE, DEOXYNIVALENOL, DETOXIFICATION, WHEAT, FUSARIUM, TRANSFERASE; TRANSFERASE
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	22.47 Å
rg_electron	21.53 Å
i0	65544300.00
molecular_weight	43453.0 kDa
excluded_volume	42641 Å³
envelope_volume	70682 Å³
shell_volume	26507 Å³
envelope_diameter	68.0 Å
shell_rg	28.95 Å
envelope_rg	21.60 Å
shape_rg	21.49 Å
total_rg	22.25 Å
total_atoms	3283
n_residues	419
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	66.9 Å
rg_real	22.33 Å
rg_real_error	0.27 Å
i0_real	6.5540e+07
i0_real_error	6.9220e+05
rg_reciprocal	22.37 Å
i0_reciprocal	65550000.0000
total_estimate	0.9115
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.4 Å
skewness	0.129
kurtosis	-0.524
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	16860000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.957; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Glutathione S-transferase
formula_weight	24946.6 kDa
ec_number	2.5.1.18
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3600

GHMAGGGSDEVKLLGMWASPFVLRVQLALSLKGVGYEYVEEDLKSKSELLLKSNPVLQKVPVLIHDGKPVCESSVILQYIDEAFAGVGPSLLPEEPHGRAVARFWAAYIDGTLVKASSQASMAKTEEEKAEGKKQVTAAVETLEGALRDCSNGKPFFGGDTAGYVDVMLGGLLAWVHAGDKMKGVKTFDPATTPLLAAWADNFGSLDAVEAVMPDVGKLVEFAMAMHARAAAAATN

Source

organism	Triticum aestivum
common_name	bread wheat
ncbi_taxonomy_id	4565
host_organism	Escherichia coli

Entity 2 non-polymer

description	Deoxynivalenol-13-glutathione
formula_weight	603.6 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	Deoxynivalenol-13-cysteine
formula_weight	417.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	3

Entity 6 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	8

Entity 7 non-polymer

description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
formula_weight	122.1 kDa
src_method	syn
entity_count	2

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	317

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6. Citations (1)

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length_a	52.408 Å
length_b	61.859 Å
length_c	168.824 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 2 21
int_tables_number	18
crystal_system	orthorhombic

resolution	2.300 Å
resolution_low	49.900 Å
r_factor	0.2125
r_work	0.2100
r_free	0.2576

fit	/app/data/saxs_computation/s3/9s3a/9s3a.fit
pddf	/app/data/pr_computation/s3/9s3a/9s3a.pr.out
profile	/app/data/saxs_computation/s3/9s3a/9s3a.dat