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9zoq

OXA-23-JDB/PQ-1-219, 5 min soak

Method: X-RAY DIFFRACTION D_max: 55.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9zoq
deposition_date	2025-12-16
last_revision	2026-01-14
title	OXA-23-JDB/PQ-1-219, 5 min soak
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	19.39 Å
rg_electron	18.25 Å
i0	13661900.00
molecular_weight	28375.0 kDa
excluded_volume	35836 Å³
envelope_volume	40344 Å³
shell_volume	18654 Å³
envelope_diameter	77.8 Å
shell_rg	24.42 Å
envelope_rg	18.83 Å
shape_rg	18.25 Å
total_rg	19.19 Å
total_atoms	1992
n_residues	245
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	55.8 Å
rg_real	18.78 Å
rg_real_error	0.08 Å
i0_real	1.3050e+07
i0_real_error	1.2050e+05
rg_reciprocal	19.39 Å
i0_reciprocal	13660000.0000
total_estimate	0.7075
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	23.6 Å
skewness	0.176
kurtosis	-0.411
angular_range	— – 0.4100 Å⁻¹
current_alpha	8.8440
highest_alpha	3048000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.001; Oscil: 0.964; Stabil: 0.937; Sysdev: 0.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.523

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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	31054.8 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2144

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	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	126

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6. Citations (1)

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length_a	82.979 Å
length_b	82.979 Å
length_c	84.572 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	1.650 Å
resolution_low	37.680 Å
r_factor	0.2144
r_work	0.2134
r_free	0.2337

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

OXA-23-JDB/PQ-1-219, 5 min soak

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