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9t06

Crystal structure of OXA-244 beta-lactamase K73A mutant

Method: X-RAY DIFFRACTION D_max: 75.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9t06
deposition_date	2025-10-16
title	Crystal structure of OXA-244 beta-lactamase K73A mutant
keywords	OXA-48-like, class D, antibiotic resistance, 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	25.07 Å
rg_electron	23.85 Å
i0	60770900.00
molecular_weight	58466.0 kDa
excluded_volume	72195 Å³
envelope_volume	85150 Å³
shell_volume	29244 Å³
envelope_diameter	78.8 Å
shell_rg	31.41 Å
envelope_rg	23.94 Å
shape_rg	23.83 Å
total_rg	24.74 Å
total_atoms	4104
n_residues	494
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	75.2 Å
rg_real	24.98 Å
rg_real_error	0.43 Å
i0_real	6.0770e+07
i0_real_error	8.0260e+05
rg_reciprocal	25.01 Å
i0_reciprocal	60770000.0000
total_estimate	0.9135
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	74.0 Å
skewness	0.199
kurtosis	-0.553
angular_range	— – 0.3150 Å⁻¹
current_alpha	0.0000
highest_alpha	12950000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.966; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.973

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Beta-lactamase
formula_weight	29604.5 kDa
ec_number	3.5.2.6
mutation	K73A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4594

MKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFAIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIPLEHHHHHHHH

Source

organism	Klebsiella pneumoniae
ncbi_taxonomy_id	573
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	14

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	476

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6. Citations (1)

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length_a	90.456 Å
length_b	90.456 Å
length_c	163.435 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	1.845 Å
resolution_low	27.000 Å
r_factor	0.2003
r_work	0.1993
r_free	0.2194

fit	/app/data/saxs_computation/t0/9t06/9t06.fit
pddf	/app/data/pr_computation/t0/9t06/9t06.pr.out
profile	/app/data/saxs_computation/t0/9t06/9t06.dat

Crystal structure of OXA-244 beta-lactamase K73A mutant

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