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11tw

;Crystal structure of alpha/beta-hydrolase macrolide esterase EstX from Escherichia coli (S102A mutant) in complex with linearized tylvalosin ;

Method: X-RAY DIFFRACTION D_max: 84.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	11tw
deposition_date	2026-03-12
last_revision	2026-04-08
title	;Crystal structure of alpha/beta-hydrolase macrolide esterase EstX from Escherichia coli (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	27.15 Å
rg_electron	26.57 Å
i0	116404000.00
molecular_weight	57552.0 kDa
excluded_volume	56185 Å³
envelope_volume	90774 Å³
shell_volume	28910 Å³
envelope_diameter	88.3 Å
shell_rg	33.44 Å
envelope_rg	26.62 Å
shape_rg	26.47 Å
total_rg	27.27 Å
total_atoms	4447
n_residues	555
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	84.2 Å
rg_real	27.22 Å
rg_real_error	0.63 Å
i0_real	1.1640e+08
i0_real_error	1.7710e+06
rg_reciprocal	27.20 Å
i0_reciprocal	116400000.0000
total_estimate	0.8875
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.6 Å
skewness	0.386
kurtosis	-0.559
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	25790000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.899; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.860

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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 EstX
formula_weight	31058.2 kDa
mutation	S102A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	D,A
atom_count	4671

MKEKVVVDKAISLYTESFGDPAHEPIILIMGAMSSAVWWPDEFCSQLAKMGRYVIRYDHRDTGKSTSYEPGQAPYSVEELADDVVRVIDGYGLEAAHLVGMALGGFLSQLVALKYPKRVKSLTLIASERLADADPDMPAFDPAIIEYHQRAESLDWSDRDAVVAYQVGAWRINSGTAHAFDAEKIQNIAELNFDRTPNILTTFNHTTLGGGERWLGRLNEIAVPTLIIHGTEDPVLPYVHGLALKDAIRGSKMLTLEGTGHELHHEDWPRIIQAIKGQTS

Source

organism	Escherichia coli #1/H766
ncbi_taxonomy_id	1354003
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	208

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6. Citations (1)

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length_a	44.858 Å
length_b	72.850 Å
length_c	82.329 Å
angle_alpha	90.00 °
angle_beta	95.21 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.990 Å
resolution_low	29.040 Å
r_factor	0.1665
r_work	0.1637
r_free	0.2109

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

;Crystal structure of alpha/beta-hydrolase macrolide esterase EstX from Escherichia coli (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