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9sqs

Human fumarylacetoacetate hydrolase (FAH) in complex with S2.2

Method: X-RAY DIFFRACTION D_max: 89.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9sqs
deposition_date	2025-09-23
title	Human fumarylacetoacetate hydrolase (FAH) in complex with S2.2
keywords	fumarylacetoacetate, Hydrolase, S2.2; 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	28.56 Å
rg_electron	27.67 Å
i0	272598000.00
molecular_weight	88296.0 kDa
excluded_volume	85436 Å³
envelope_volume	139040 Å³
shell_volume	40128 Å³
envelope_diameter	88.6 Å
shell_rg	36.40 Å
envelope_rg	28.00 Å
shape_rg	27.65 Å
total_rg	28.27 Å
total_atoms	6637
n_residues	840
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	89.2 Å
rg_real	28.41 Å
rg_real_error	0.38 Å
i0_real	2.7260e+08
i0_real_error	3.6030e+06
rg_reciprocal	28.46 Å
i0_reciprocal	272600000.0000
total_estimate	0.9017
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	35.1 Å
skewness	0.212
kurtosis	-0.469
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0001
highest_alpha	57310000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.948

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Fumarylacetoacetase
formula_weight	46906.7 kDa
ec_number	3.7.1.2
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7032

GRHMMSFIPVAEDSDFPIHNLPYGVFSTRGDPRPRIGVAIGDQILDLSIIKHLFTGPVLSKHQDVFNQPTLNSFMGLGQAAWKEARVFLQNLLSVSQARLRDDTELRKCAFISQASATMHLPATIGDYTDFYSSRQHATNVGIMFRDKENALMPNWLHLPVGYHGRASSVVVSGTPIRRPMGQMKPDDSKPPVYGACKLLDMELEMAFFVGPGNRLGEPIPISKAHEHIFGMVLMNDWSARDIQKWEYVPLGPFLGKSFGTTVSPWVVPMDALMPFAVPNPKQDPRPLPYLCHDEPYTFDINLSVNLKGEGMSQAATICKSNFKYMYWTMLQQLTHHSVNGCNLRPGDLLASGTISGPEPENFGSMLELSWKGTKPIDLGNGQTRKFLLDGDEVIITGYCQGDGYRIGFGQCAGKVLPALLPS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	11

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	nat
entity_count	6

Entity 5 non-polymer

description	4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid
formula_weight	364.2 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	395

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6. Citations (1)

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length_a	66.770 Å
length_b	104.500 Å
length_c	75.109 Å
angle_alpha	90.00 °
angle_beta	97.02 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.100 Å
resolution_low	66.270 Å
r_factor	0.2165
r_work	0.2150
r_free	0.2452

fit	/app/data/saxs_computation/sq/9sqs/9sqs.fit
pddf	/app/data/pr_computation/sq/9sqs/9sqs.pr.out
profile	/app/data/saxs_computation/sq/9sqs/9sqs.dat