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9raj

Class A CTX-M-14 E166A mutant in complex with Dicloxacillin at room temperature

Method: X-RAY DIFFRACTION D_max: 60.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9raj
deposition_date	2025-05-21
last_revision	2026-01-14
title	Class A CTX-M-14 E166A mutant in complex with Dicloxacillin at room temperature
keywords	Antibiotic resistance, Class A beta-lactamase, isoxazolyl penicillins, PROTEIN BINDING; PROTEIN BINDING
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	18.53 Å
rg_electron	17.49 Å
i0	14601300.00
molecular_weight	28037.0 kDa
excluded_volume	34847 Å³
envelope_volume	38534 Å³
shell_volume	18315 Å³
envelope_diameter	60.7 Å
shell_rg	23.91 Å
envelope_rg	17.79 Å
shape_rg	17.50 Å
total_rg	18.37 Å
total_atoms	1966
n_residues	260
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	60.2 Å
rg_real	18.43 Å
rg_real_error	0.35 Å
i0_real	1.4600e+07
i0_real_error	1.6250e+05
rg_reciprocal	18.45 Å
i0_reciprocal	14600000.0000
total_estimate	0.8032
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.9 Å
skewness	0.209
kurtosis	-0.299
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	3139000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.814; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase
formula_weight	30951.3 kDa
ec_number	3.5.2.6
mutation	E166A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2386

MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTAPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL

Source

organism	Klebsiella pneumoniae
ncbi_taxonomy_id	573
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

Entity 2 non-polymer

description	Dicloxacillin, open form
formula_weight	478.4 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	172

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6. Citations (1)

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length_a	42.150 Å
length_b	42.150 Å
length_c	234.200 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	trigonal

resolution	1.700 Å
resolution_low	78.070 Å
r_factor	0.1984
r_work	0.1969
r_free	0.2252

fit	/app/data/saxs_computation/ra/9raj/9raj.fit
pddf	/app/data/pr_computation/ra/9raj/9raj.pr.out
profile	/app/data/saxs_computation/ra/9raj/9raj.dat

Class A CTX-M-14 E166A mutant in complex with Dicloxacillin at room temperature

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