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11tu

;Crystal structure of alpha/beta-hydrolase macrolide esterase EstT from Bacillus cereus (S102A mutant) in complex with linearized tylvalosin ;

Method: X-RAY DIFFRACTION D_max: 55.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	11tu
deposition_date	2026-03-12
last_revision	2026-04-08
title	;Crystal structure of alpha/beta-hydrolase macrolide esterase EstT from Bacillus cereus (S102A mutant) in complex with linearized tylvalosin ;
keywords	alpha/beta-hydrolase, esterase, macrolide 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	18.31 Å
rg_electron	17.24 Å
i0	29166100.00
molecular_weight	28220.0 kDa
excluded_volume	27630 Å³
envelope_volume	42004 Å³
shell_volume	19722 Å³
envelope_diameter	55.9 Å
shell_rg	24.20 Å
envelope_rg	17.47 Å
shape_rg	17.09 Å
total_rg	18.21 Å
total_atoms	2215
n_residues	270
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	55.4 Å
rg_real	18.17 Å
rg_real_error	0.18 Å
i0_real	2.9170e+07
i0_real_error	3.1730e+05
rg_reciprocal	18.19 Å
i0_reciprocal	29170000.0000
total_estimate	0.8985
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.9 Å
skewness	0.074
kurtosis	-0.467
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	6254000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.911; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.970; Smooth: 0.971

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	alpha/beta-hydrolase macrolide esterase EstT
formula_weight	31505.6 kDa
mutation	S102A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2444

MTEKIFKINGIDICTESFGNPKNPAILLIMGATCSMVYWDEEFCEQLANTGKFVIRFDNRDVGRSVTYEPGTSNYTVTNMAEDAIGVLDAYQIDKAHLFGMALGGMIAQIAAVKHPERILTLTLLATSVIGSDDNTRDLPPMDERILTHHANGTHLDWTNENVVAEYLVSGSRLLCGSKRIFDEKRVFKQVKQEIERASNLLSMFNHALLQGDDAYECVLHSIQAPTLVIHGTDDTALPFEHGLALIDEIPNSVLLTLEGAGHENHPDDWVDIIHAVTEHTSKI

Source

organism	Bacillus cereus
ncbi_taxonomy_id	1396
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	linearized tylvalosin
formula_weight	1064.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	224

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6. Citations (1)

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length_a	72.492 Å
length_b	72.492 Å
length_c	129.214 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	1.700 Å
resolution_low	29.510 Å
r_factor	0.1789
r_work	0.1777
r_free	0.2011

fit	/app/data/saxs_computation/1t/11tu/11tu.fit
pddf	/app/data/pr_computation/1t/11tu/11tu.pr.out
profile	/app/data/saxs_computation/1t/11tu/11tu.dat

;Crystal structure of alpha/beta-hydrolase macrolide esterase EstT from Bacillus cereus (S102A mutant) in complex with linearized tylvalosin ;

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