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9u3h

Serine Beta-lactamase OXA-48 in complex with dual MBL/SBL inhibitor FB1-12

Method: X-RAY DIFFRACTION D_max: 111.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9u3h
deposition_date	2025-03-18
last_revision	2026-03-25
title	Serine Beta-lactamase OXA-48 in complex with dual MBL/SBL inhibitor FB1-12
keywords	Beta-lactamase, Serine-Beta-lactamase OXA-48, inhibitor, 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	36.93 Å
rg_electron	36.26 Å
i0	196864000.00
molecular_weight	113640.0 kDa
excluded_volume	142290 Å³
envelope_volume	189500 Å³
shell_volume	44641 Å³
envelope_diameter	117.7 Å
shell_rg	41.78 Å
envelope_rg	35.35 Å
shape_rg	36.24 Å
total_rg	36.70 Å
total_atoms	15838
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	111.1 Å
rg_real	36.85 Å
rg_real_error	0.61 Å
i0_real	1.9690e+08
i0_real_error	2.9010e+06
rg_reciprocal	36.90 Å
i0_reciprocal	196900000.0000
total_estimate	0.8832
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	36.2 Å
skewness	0.129
kurtosis	-0.806
angular_range	— – 0.2150 Å⁻¹
current_alpha	0.0000
highest_alpha	46200000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.973; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.570

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase
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	16110

EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP

Source

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

Entity 2 non-polymer

description	7-[1-[~{N}-(2-fluoranylethyl)carbamimidoyl]azetidin-3-yl]oxy-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
formula_weight	351.1 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	272

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6. Citations (1)

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length_a	105.131 Å
length_b	58.518 Å
length_c	106.135 Å
angle_alpha	90.00 °
angle_beta	105.02 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.181 Å
resolution_low	41.906 Å
r_factor	0.2185
r_work	0.2165
r_free	0.2793

fit	/app/data/saxs_computation/u3/9u3h/9u3h.fit
pddf	/app/data/pr_computation/u3/9u3h/9u3h.pr.out
profile	/app/data/saxs_computation/u3/9u3h/9u3h.dat

Serine Beta-lactamase OXA-48 in complex with dual MBL/SBL inhibitor FB1-12

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