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9us4

Klebsiella pneumoniae maltohexaose-producing alpha-amylase in complex with acarbose

Method: X-RAY DIFFRACTION D_max: 107.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9us4
deposition_date	2025-05-01
title	Klebsiella pneumoniae maltohexaose-producing alpha-amylase in complex with acarbose
keywords	glycosyl hydrolase family 13, HYDROLASE; 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	34.91 Å
rg_electron	34.06 Å
i0	361034000.00
molecular_weight	151100.0 kDa
excluded_volume	187700 Å³
envelope_volume	235590 Å³
shell_volume	55219 Å³
envelope_diameter	111.3 Å
shell_rg	42.63 Å
envelope_rg	33.68 Å
shape_rg	34.02 Å
total_rg	34.75 Å
total_atoms	10654
n_residues	1302
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	107.2 Å
rg_real	34.71 Å
rg_real_error	0.69 Å
i0_real	3.6100e+08
i0_real_error	5.9150e+06
rg_reciprocal	34.83 Å
i0_reciprocal	361100000.0000
total_estimate	0.9062
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	45.3 Å
skewness	0.080
kurtosis	-0.611
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	76290000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.947; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.952

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Maltohexaose-producing amylase
formula_weight	74270.9 kDa
ec_number	3.2.1.98
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	11746

AWTTTDFPAFTEEGTGRFISQKVVEKGTRPLQLNFDQQCWQPSGGIKLNQMLSMEPCRGTPPQWRIFRQGLYTLEVDTRSGTPTMMISLEEKETSAAAPQIRQCPKWDGKPLTIDVSKTFAEGSKVRDFYSGNVATVSGGKITLQPAFGSNGLLLLERAETAAPAPFDWHNATVYFVLTDRFVNGNPANDNSYGRHKDGMQEIGTFHGGDLQGLTSKLDYLQQMGVNALWISSPLEQIHGWVGGGTKGDFPHYAYHGYYTQDWSKLDANMGTEADLRRLVDEAHKRGIRILFDVVMNHAGYATLADMQEFQFGSLYLQGDELKKTLGERWTDWKPGAGQTWHSFNDYINFSDKAGWEKWWGKKWIRIDIGDYDNPGYDDLTMSLAFLPDLKTESKEISGLPNFYSHKPDTAAKAIPGYTPRDYLTHWLSQWVRDYGIDGFRVDTAKHVEMDAWQQLKTQATAALAEWKKANPDKALDAAPFWMTGEAWGHGVMQSDYYRHGFDAMINFDYQDQAAKAATCMANIDLTWQQMADKLQSFNVLSYLSSHDTRLFREGGATAAELLLLAPGAVQIFYGDESSRPFGPTGSDPLQGTRSEMNWQDVNGKAARSVTHWQKIGQFRARHPAIGMGKQTTLSMSRGYGFVRESGEDKVMVIWAGQQQ

Source

organism	Klebsiella pneumoniae
ncbi_taxonomy_id	573
host_organism	Escherichia coli B

Entity 2 branched

description	;4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose ;
formula_weight	645.6 kDa
src_method	syn
entity_count	3

Entity 3 branched

description	;4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose ;
formula_weight	645.6 kDa
src_method	syn
entity_count	3

Entity 4 branched

description	;4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose ;
formula_weight	483.5 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	nat
entity_count	4

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1081

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6. Citations (2)

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length_a	74.913 Å
length_b	108.244 Å
length_c	82.284 Å
angle_alpha	90.00 °
angle_beta	96.77 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.950 Å
resolution_low	29.681 Å
r_factor	—
r_work	0.1891
r_free	0.2266

fit	/app/data/saxs_computation/us/9us4/9us4.fit
pddf	/app/data/pr_computation/us/9us4/9us4.pr.out
profile	/app/data/saxs_computation/us/9us4/9us4.dat