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9uj9

Crystal structure of SME-1 E166A in complex with cefotaxime

Method: X-RAY DIFFRACTION D_max: 87.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uj9
deposition_date	2025-04-17
last_revision	2026-04-22
title	Crystal structure of SME-1 E166A in complex with cefotaxime
keywords	Carbapenemase, Acyl enzyme complex, HORMONE; HORMONE
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	26.24 Å
rg_electron	25.59 Å
i0	59735800.00
molecular_weight	59141.0 kDa
excluded_volume	73538 Å³
envelope_volume	86867 Å³
shell_volume	28667 Å³
envelope_diameter	91.2 Å
shell_rg	32.55 Å
envelope_rg	25.69 Å
shape_rg	25.58 Å
total_rg	26.32 Å
total_atoms	4158
n_residues	534
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	87.2 Å
rg_real	26.28 Å
rg_real_error	0.57 Å
i0_real	5.9740e+07
i0_real_error	7.7720e+05
rg_reciprocal	26.27 Å
i0_reciprocal	59740000.0000
total_estimate	0.8862
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.6 Å
skewness	0.393
kurtosis	-0.356
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	18200000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.859; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.954; Smooth: 0.986

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase SME-1
formula_weight	30403.3 kDa
ec_number	3.5.2.6
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4246

MGNKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWELELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAYGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAIDHHHHHH

Source

organism	Serratia marcescens
ncbi_taxonomy_id	615
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;CEFOTAXIME, C3' cleaved, open, bound form ;
formula_weight	397.4 kDa
src_method	nat
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	88

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6. Citations (1)

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length_a	71.481 Å
length_b	51.500 Å
length_c	77.024 Å
angle_alpha	90.00 °
angle_beta	113.94 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.400 Å
resolution_low	21.981 Å
r_factor	—
r_work	0.2053
r_free	0.2715

fit	/app/data/saxs_computation/uj/9uj9/9uj9.fit
pddf	/app/data/pr_computation/uj/9uj9/9uj9.pr.out
profile	/app/data/saxs_computation/uj/9uj9/9uj9.dat

Crystal structure of SME-1 E166A in complex with cefotaxime

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