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9uj5

Crystal structure of SME-1 E166A in complex with cefprozil

Method: X-RAY DIFFRACTION D_max: 92.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uj5
deposition_date	2025-04-17
last_revision	2026-04-22
title	Crystal structure of SME-1 E166A in complex with cefprozil
keywords	Carbapenemase, Deacylation deficient mutant, cefprozil, 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	27.97 Å
rg_electron	27.59 Å
i0	113244000.00
molecular_weight	55191.0 kDa
excluded_volume	52759 Å³
envelope_volume	87963 Å³
shell_volume	27403 Å³
envelope_diameter	97.4 Å
shell_rg	33.64 Å
envelope_rg	27.81 Å
shape_rg	27.58 Å
total_rg	28.05 Å
total_atoms	4169
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	92.6 Å
rg_real	28.14 Å
rg_real_error	0.67 Å
i0_real	1.1320e+08
i0_real_error	1.7980e+06
rg_reciprocal	28.09 Å
i0_reciprocal	113200000.0000
total_estimate	0.8665
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.0 Å
skewness	0.426
kurtosis	-0.516
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	23310000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.827; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.854; Smooth: 0.926

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Beta-lactamase SME-1
formula_weight	30345.3 kDa
ec_number	3.5.2.6
mutation	E166A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4329

MGNKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWALELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAYGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAIDHHHHHH

Source

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

Entity 2 non-polymer

description	Acylated Cefprozil
formula_weight	391.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	138

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6. Citations (1)

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length_a	36.067 Å
length_b	51.245 Å
length_c	131.150 Å
angle_alpha	90.00 °
angle_beta	93.88 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.300 Å
resolution_low	21.317 Å
r_factor	—
r_work	0.1766
r_free	0.2665

fit	/app/data/saxs_computation/uj/9uj5/9uj5.fit
pddf	/app/data/pr_computation/uj/9uj5/9uj5.pr.out
profile	/app/data/saxs_computation/uj/9uj5/9uj5.dat