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9u9t

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-9

Method: X-RAY DIFFRACTION D_max: 147.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u9t
deposition_date	2025-03-29
last_revision	2026-04-01
title	Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-9
keywords	inhibitor, Complex, 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	45.70 Å
rg_electron	45.23 Å
i0	742781000.00
molecular_weight	226930.0 kDa
excluded_volume	284300 Å³
envelope_volume	380120 Å³
shell_volume	70760 Å³
envelope_diameter	148.5 Å
shell_rg	49.23 Å
envelope_rg	44.14 Å
shape_rg	45.21 Å
total_rg	45.46 Å
total_atoms	31629
n_residues	1928
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	147.4 Å
rg_real	45.54 Å
rg_real_error	1.27 Å
i0_real	7.4280e+08
i0_real_error	1.3200e+07
rg_reciprocal	45.69 Å
i0_reciprocal	742900000.0000
total_estimate	0.8971
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	59.0 Å
skewness	0.164
kurtosis	-0.531
angular_range	— – 0.1750 Å⁻¹
current_alpha	0.0000
highest_alpha	61000000.0000
n_real_points	36
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.919; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.901

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase OXA-48
formula_weight	28097.8 kDa
ec_number	3.5.2.6
src_method	man
entity_count	8

Polymer

type	polypeptide(L)
strand_id	A,B,C,D,E,F,G,H
atom_count	33219

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Source

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

Entity 2 non-polymer

description	7-[1-(2-fluoranylethyl)azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
formula_weight	309.1 kDa
src_method	syn
entity_count	8

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1590

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6. Citations (1)

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length_a	58.419 Å
length_b	93.992 Å
length_c	106.226 Å
angle_alpha	89.86 °
angle_beta	90.06 °
angle_gamma	107.81 °
z_pdb	8

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.464 Å
resolution_low	49.279 Å
r_factor	0.1662
r_work	0.1661
r_free	0.1800

fit	/app/data/saxs_computation/u9/9u9t/9u9t.fit
pddf	/app/data/pr_computation/u9/9u9t/9u9t.pr.out
profile	/app/data/saxs_computation/u9/9u9t/9u9t.dat

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-9

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