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9r3n

The structure of Aspergillus fumigatus phosphoglucose isomerase in complex with fragments

Method: X-RAY DIFFRACTION D_max: 84.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r3n
deposition_date	2025-05-05
last_revision	2026-05-13
title	The structure of Aspergillus fumigatus phosphoglucose isomerase in complex with fragments
keywords	PGI, fragment, inhibitor, ISOMERASE; ISOMERASE
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	26.10 Å
rg_electron	25.12 Å
i0	62452500.00
molecular_weight	62248.0 kDa
excluded_volume	77946 Å³
envelope_volume	94379 Å³
shell_volume	31071 Å³
envelope_diameter	88.5 Å
shell_rg	32.75 Å
envelope_rg	25.48 Å
shape_rg	25.12 Å
total_rg	25.93 Å
total_atoms	4377
n_residues	557
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	84.2 Å
rg_real	26.03 Å
rg_real_error	0.52 Å
i0_real	6.2450e+07
i0_real_error	8.1610e+05
rg_reciprocal	26.05 Å
i0_reciprocal	62450000.0000
total_estimate	0.9000
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	30.4 Å
skewness	0.255
kurtosis	-0.435
angular_range	— – 0.3050 Å⁻¹
current_alpha	0.0000
highest_alpha	9995000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.900; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Glucose-6-phosphate isomerase
formula_weight	61857.7 kDa
ec_number	5.3.1.9
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4541

GPLGSMPGFSQATELGAWKELQEHHNSLGRNIVLKEYFEKDPQRFEKFSRTFANPVDNTEILFDFSKNFLTEETLALLVKLAREAGVEELRDAMFKGDPINFTEDRAVYHVALRNVTNEPMQVNGKSVVEDVNSVLEHMKEFTEQVRSGEWKGYTGKKITTIINIGIGGSDLGPVMVTEALKPYGAEDMTLHFVSNIDGSHIAEALKHSDPETTLFLIASKTFTTAETTTNANSAKKWFLESAKDEAHIAKHFVALSTNEEEVTKFGIDKKNMFGFASWVGGRYSVWSAIGLSVALYIGFDNFHQFLAGAHAMDKHFRETPLEQNIPVLGGLLSVWYSDFFGAQTHLVAPFDQYLHRFPAYLQQLSMESNGKAITRTGEYVKYTTGPILFGEPATNAQHSFFQLLHQGTKLIPSDFIMAAESHNPVEGGKHQRMLASNFLAQSEALMVGKTPEQVKTEGAPDNLVPHKTFLGNRPTTSILAQKITPSTLGALIAYYEHLTFTEGAVWNINSFDQWGVELGKVLAKKIQKELETPGAGGDHDASTSGLLLAFKKKANLA

Source

organism	Aspergillus fumigatus
ncbi_taxonomy_id	746128
host_organism	Escherichia coli

Entity 2 non-polymer

description	N-methyl-D-alaninamide
formula_weight	102.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	7

Entity 4 non-polymer

description	5-PHOSPHOARABINONIC ACID
formula_weight	246.1 kDa
src_method	nat
entity_count	1

Entity 5 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	14

Entity 6 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	159

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6. Citations (1)

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length_a	85.354 Å
length_b	85.354 Å
length_c	228.586 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	1.830 Å
resolution_low	60.350 Å
r_factor	0.1841
r_work	0.1835
r_free	0.2071

fit	/app/data/saxs_computation/r3/9r3n/9r3n.fit
pddf	/app/data/pr_computation/r3/9r3n/9r3n.pr.out
profile	/app/data/saxs_computation/r3/9r3n/9r3n.dat