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9u4i

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-1

Method: X-RAY DIFFRACTION D_max: 105.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u4i
deposition_date	2025-03-19
last_revision	2026-03-25
title	Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-1
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	34.20 Å
rg_electron	33.44 Å
i0	198145000.00
molecular_weight	113450.0 kDa
excluded_volume	141990 Å³
envelope_volume	174110 Å³
shell_volume	43583 Å³
envelope_diameter	105.4 Å
shell_rg	39.94 Å
envelope_rg	32.72 Å
shape_rg	33.45 Å
total_rg	33.90 Å
total_atoms	15799
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	105.0 Å
rg_real	34.04 Å
rg_real_error	0.58 Å
i0_real	1.9810e+08
i0_real_error	2.7130e+06
rg_reciprocal	34.15 Å
i0_reciprocal	198200000.0000
total_estimate	0.7047
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	50.2 Å
skewness	0.053
kurtosis	-0.680
angular_range	— – 0.2300 Å⁻¹
current_alpha	0.0000
highest_alpha	45520000.0000
n_real_points	47
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.953; Stabil: 1.000; Sysdev: 0.122; Positv: 1.000; Valcen: 0.997; Smooth: 0.934

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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	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	16327

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Source

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

Entity 2 non-polymer

description	7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
formula_weight	305.1 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	528

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6. Citations (1)

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length_a	101.812 Å
length_b	56.258 Å
length_c	102.581 Å
angle_alpha	90.00 °
angle_beta	105.27 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.852 Å
resolution_low	49.768 Å
r_factor	0.2023
r_work	0.2014
r_free	0.2418

fit	/app/data/saxs_computation/u4/9u4i/9u4i.fit
pddf	/app/data/pr_computation/u4/9u4i/9u4i.pr.out
profile	/app/data/saxs_computation/u4/9u4i/9u4i.dat

Serine Beta-Lactamase OXA-48 in complex with Dual MBL/SBL inhibitor FB1-1

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