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9zou

OXA-23-JDB/PQ-1-219, 40 min complex

Method: X-RAY DIFFRACTION D_max: 77.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9zou
deposition_date	2025-12-16
last_revision	2026-01-14
title	OXA-23-JDB/PQ-1-219, 40 min complex
keywords	antibiotic resistance, beta-lactamase, inhibitor, HYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR
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	19.17 Å
rg_electron	18.30 Å
i0	26010800.00
molecular_weight	26379.0 kDa
excluded_volume	25645 Å³
envelope_volume	40330 Å³
shell_volume	18625 Å³
envelope_diameter	76.4 Å
shell_rg	24.46 Å
envelope_rg	18.91 Å
shape_rg	18.28 Å
total_rg	19.00 Å
total_atoms	1999
n_residues	246
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	77.0 Å
rg_real	19.18 Å
rg_real_error	0.62 Å
i0_real	2.6010e+07
i0_real_error	3.3600e+05
rg_reciprocal	19.18 Å
i0_reciprocal	26010000.0000
total_estimate	0.7659
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.5 Å
skewness	0.533
kurtosis	0.582
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0001
highest_alpha	6852000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.396; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.766; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Beta-lactamase OXA-23
formula_weight	31011.8 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2132

MNKYFTCYVVASLFLSGCTVQHNLINETPSQIVQGHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKMLNALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQELARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQLAHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTGWVEQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

Source

organism	Acinetobacter baumannii
ncbi_taxonomy_id	470
host_organism	Escherichia coli

Entity 2 non-polymer

description	(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid
formula_weight	312.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	111

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6. Citations (1)

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length_a	82.622 Å
length_b	82.622 Å
length_c	86.107 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 42 21 2
int_tables_number	94
crystal_system	—

resolution	1.500 Å
resolution_low	38.180 Å
r_factor	0.1848
r_work	0.1836
r_free	0.2073

fit	/app/data/saxs_computation/zo/9zou/9zou.fit
pddf	/app/data/pr_computation/zo/9zou/9zou.pr.out
profile	/app/data/saxs_computation/zo/9zou/9zou.dat

OXA-23-JDB/PQ-1-219, 40 min complex

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