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9s4h

Crystal structure of Arabidopsis thaliana Fatty Acid Thioesterase A with the x1816-FU1 ligand

Method: X-RAY DIFFRACTION D_max: 60.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s4h
deposition_date	2025-07-28
title	Crystal structure of Arabidopsis thaliana Fatty Acid Thioesterase A with the x1816-FU1 ligand
keywords	;Fatty Acid Thioesterase, Plant, Fatty Acid Biosynthesis, Fatty Acid, Chain termination, Dimer, Hydrolase, Acyl-ACP thioesterase, Acyl ACP thioesterase, 18:1 FA, FatA, ACP, Herbicide, Mode of Action ;; 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	19.38 Å
rg_electron	18.45 Å
i0	30834500.00
molecular_weight	28088.0 kDa
excluded_volume	26918 Å³
envelope_volume	44718 Å³
shell_volume	19986 Å³
envelope_diameter	63.1 Å
shell_rg	25.05 Å
envelope_rg	18.64 Å
shape_rg	18.43 Å
total_rg	19.18 Å
total_atoms	2123
n_residues	263
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	60.6 Å
rg_real	19.24 Å
rg_real_error	0.27 Å
i0_real	3.0830e+07
i0_real_error	3.2290e+05
rg_reciprocal	19.27 Å
i0_reciprocal	30830000.0000
total_estimate	0.8986
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.7 Å
skewness	0.136
kurtosis	-0.484
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	7328000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.908; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.957

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Oleoyl-acyl carrier protein thioesterase 1, chloroplastic
formula_weight	33615.6 kDa
ec_number	3.1.2.14
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2130

MGSLTEDGLSYKEKFVVRSYEVGSNKTATVETIANLLQEVGCNHAQSVGFSTDGFATTTTMRKLHLIWVTARMHIEIYKYPAWGDVVEIETWCQSEGRIGTRRDWILKDSVTGEVTGRATSKWVMMNQDTRRLQKVSDDVRDEYLVFCPQEPRLAFPEENNRSLKKIPKLEDPAQYSMIGLKPRRADLDMNQHVNNVTYIGWVLESIPQEIVDTHELQVITLDYRRECQQDDVVDSLTTTTSEIGGTNGSATSGTQGHNDSQFLHLLRLSGDGQEINRGTTLWRKKPSSHHHHHH

Source

organism	Arabidopsis thaliana
common_name	thale cress
ncbi_taxonomy_id	3702
host_organism	Escherichia coli

Entity 2 non-polymer

description	1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone
formula_weight	207.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	4

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6. Citations (1)

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length_a	98.531 Å
length_b	98.531 Å
length_c	128.692 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 4 2 2
int_tables_number	97
crystal_system	—

resolution	2.240 Å
resolution_low	69.770 Å
r_factor	0.2300
r_work	0.2274
r_free	0.2804

fit	/app/data/saxs_computation/s4/9s4h/9s4h.fit
pddf	/app/data/pr_computation/s4/9s4h/9s4h.pr.out
profile	/app/data/saxs_computation/s4/9s4h/9s4h.dat

Crystal structure of Arabidopsis thaliana Fatty Acid Thioesterase A with the x1816-FU1 ligand

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