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9zot

OXA-23-JDB/PQ-1-219, 30 min complex

Method: X-RAY DIFFRACTION D_max: 76.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9zot
deposition_date	2025-12-16
last_revision	2026-01-14
title	OXA-23-JDB/PQ-1-219, 30 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	18.31 Å
i0	25863600.00
molecular_weight	26275.0 kDa
excluded_volume	25528 Å³
envelope_volume	40236 Å³
shell_volume	18596 Å³
envelope_diameter	78.2 Å
shell_rg	24.43 Å
envelope_rg	18.92 Å
shape_rg	18.30 Å
total_rg	19.01 Å
total_atoms	1991
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	76.2 Å
rg_real	19.18 Å
rg_real_error	0.71 Å
i0_real	2.5860e+07
i0_real_error	3.2710e+05
rg_reciprocal	19.18 Å
i0_reciprocal	25860000.0000
total_estimate	0.7711
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.3 Å
skewness	0.539
kurtosis	0.597
angular_range	— – 0.4150 Å⁻¹
current_alpha	0.0000
highest_alpha	6608000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.415; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.788; Smooth: 0.987

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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	2121

MNKYFTCYVVASLFLSGCTVQHNLINETPSQIVQGHNQVIHQYFDEKNTSGVLVIQTDKKINLYGNALSRANTEYVPASTFKMLNALIGLENQKTDINEIFKWKGEKRSFTAWEKDMTLGEAMKLSAVPVYQELARRIGLDLMQKEVKRIGFGNAEIGQQVDNFWLVGPLKVTPIQEVEFVSQLAHTQLPFSEKVQANVKNMLLLEESNGYKIFGKTGWAMDIKPQVGWLTGWVEQPDGKIVAFALNMEMRSEMPASIRNELLMKSLKQLNII

Source

organism	Acinetobacter baumannii
ncbi_taxonomy_id	470
host_organism	Escherichia coli

Entity 2 non-polymer

description	(4S)-2-METHYL-2,4-PENTANEDIOL
formula_weight	118.2 kDa
src_method	syn
entity_count	1

Entity 3 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 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	113

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6. Citations (1)

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length_a	82.808 Å
length_b	82.808 Å
length_c	86.291 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	1.750 Å
resolution_low	38.260 Å
r_factor	0.1778
r_work	0.1766
r_free	0.1980

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

OXA-23-JDB/PQ-1-219, 30 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