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9uty

The structure of the D197K mutant of PES-H1

Method: X-RAY DIFFRACTION D_max: 78.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uty
deposition_date	2025-05-05
last_revision	2026-05-13
title	The structure of the D197K mutant of PES-H1
keywords	PET hydrolase, enzyme engineering, salt tolerance, 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	24.90 Å
rg_electron	23.82 Å
i0	54220500.00
molecular_weight	55703.0 kDa
excluded_volume	68932 Å³
envelope_volume	78392 Å³
shell_volume	27107 Å³
envelope_diameter	81.4 Å
shell_rg	31.37 Å
envelope_rg	23.91 Å
shape_rg	23.81 Å
total_rg	24.61 Å
total_atoms	3928
n_residues	517
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	78.7 Å
rg_real	24.85 Å
rg_real_error	0.54 Å
i0_real	5.4220e+07
i0_real_error	8.3100e+05
rg_reciprocal	24.86 Å
i0_reciprocal	54220000.0000
total_estimate	0.9027
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.5 Å
skewness	0.271
kurtosis	-0.557
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	11330000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.921; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.975

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PES-H1
formula_weight	28291.5 kDa
mutation	D197K
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4336

GPHMANPYERGPDPTESSIEAVRGPFAVAQTTVSRLQADGFGGGTIYYPTDTSQGTFGAVAISPGFTAGQESIAWLGPRIASQGFVVITIDTITRLDQPDSRGRQLQAALDHLRTNSVVRNRIDPNRMAVMGHSMGGGGALSAAANNTSLEAAIPLQGWHTRKNWSSVRTPTLVVGAQLDTIAPVSSHSEAFYNSLPSDLKKAYMELRGASHLVSNTPDTTTAKYSIAWLKRFVDDDLRYEQFLCPAPDDFAISEYRSTCPF

Source

organism	metagenome
ncbi_taxonomy_id	256318
host_organism	Escherichia coli

Entity 2 polymer

description	PES-H1
formula_weight	28281.5 kDa
mutation	D197K
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

GSHMANPYERGPDPTESSIEAVRGPFAVAQTTVSRLQADGFGGGTIYYPTDTSQGTFGAVAISPGFTAGQESIAWLGPRIASQGFVVITIDTITRLDQPDSRGRQLQAALDHLRTNSVVRNRIDPNRMAVMGHSMGGGGALSAAANNTSLEAAIPLQGWHTRKNWSSVRTPTLVVGAQLDTIAPVSSHSEAFYNSLPSDLKKAYMELRGASHLVSNTPDTTTAKYSIAWLKRFVDDDLRYEQFLCPAPDDFAISEYRSTCPF

Source

organism	metagenome
ncbi_taxonomy_id	256318
host_organism	Escherichia coli

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	405

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6. Citations (1)

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length_a	55.890 Å
length_b	96.270 Å
length_c	98.740 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.750 Å
resolution_low	34.460 Å
r_factor	0.1620
r_work	0.1607
r_free	0.1862

fit	/app/data/saxs_computation/ut/9uty/9uty.fit
pddf	/app/data/pr_computation/ut/9uty/9uty.pr.out
profile	/app/data/saxs_computation/ut/9uty/9uty.dat

The structure of the D197K mutant of PES-H1

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)