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9ue4

Serine Beta-Lactamase OXA-48 in Complex with MBL/SBL Inhibitor FB3-2

Method: X-RAY DIFFRACTION D_max: 115.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ue4
deposition_date	2025-04-08
last_revision	2026-04-15
title	Serine Beta-Lactamase OXA-48 in Complex with MBL/SBL Inhibitor FB3-2
keywords	Beta-lactamase, Serine-beta-lactamase OXA-48, OXA-48, 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	35.89 Å
rg_electron	35.39 Å
i0	390095000.00
molecular_weight	106820.0 kDa
excluded_volume	103290 Å³
envelope_volume	186450 Å³
shell_volume	43441 Å³
envelope_diameter	123.0 Å
shell_rg	42.21 Å
envelope_rg	34.97 Å
shape_rg	35.37 Å
total_rg	35.77 Å
total_atoms	8100
n_residues	964
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	115.3 Å
rg_real	35.87 Å
rg_real_error	0.89 Å
i0_real	3.9010e+08
i0_real_error	6.2990e+06
rg_reciprocal	35.88 Å
i0_reciprocal	390100000.0000
total_estimate	0.8891
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	47.2 Å
skewness	0.254
kurtosis	-0.507
angular_range	— – 0.2200 Å⁻¹
current_alpha	0.0000
highest_alpha	68590000.0000
n_real_points	45
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.935; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.764

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	Beta-lactamase OXA-48
formula_weight	28097.8 kDa
ec_number	3.5.2.6
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	8956

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Source

organism	Klebsiella pneumoniae
ncbi_taxonomy_id	573
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	2-[[(3~{R})-5-(2-fluoranylethoxy)-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]methyl]prop-2-enoic acid
formula_weight	280.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	nat
entity_count	11

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	1-BUTANOL
formula_weight	74.1 kDa
src_method	syn
entity_count	4

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	856

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6. Citations (1)

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length_a	59.890 Å
length_b	108.871 Å
length_c	96.873 Å
angle_alpha	90.00 °
angle_beta	108.46 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.184 Å
resolution_low	45.943 Å
r_factor	0.1402
r_work	0.1383
r_free	0.1961

fit	/app/data/saxs_computation/ue/9ue4/9ue4.fit
pddf	/app/data/pr_computation/ue/9ue4/9ue4.pr.out
profile	/app/data/saxs_computation/ue/9ue4/9ue4.dat