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9qys

Crystal structure of leaf branch compost cutinase variant ICCG L50Y Q238K

Method: X-RAY DIFFRACTION D_max: 60.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qys
deposition_date	2025-04-20
title	Crystal structure of leaf branch compost cutinase variant ICCG L50Y Q238K
keywords	Hydrolase, cutinase, PET depolymerase; 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	17.93 Å
rg_electron	16.60 Å
i0	14103100.00
molecular_weight	27679.0 kDa
excluded_volume	34334 Å³
envelope_volume	36942 Å³
shell_volume	18138 Å³
envelope_diameter	54.7 Å
shell_rg	23.27 Å
envelope_rg	16.83 Å
shape_rg	16.57 Å
total_rg	17.64 Å
total_atoms	1947
n_residues	257
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	60.6 Å
rg_real	17.76 Å
rg_real_error	0.41 Å
i0_real	1.4100e+07
i0_real_error	1.7580e+05
rg_reciprocal	17.78 Å
i0_reciprocal	14100000.0000
total_estimate	0.7744
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	24.6 Å
skewness	0.034
kurtosis	-0.506
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4748000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.700; Stabil: 0.989; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Leaf-branch compost cutinase
formula_weight	28917.4 kDa
ec_number	3.1.1.74,3.1.1.101
mutation	L50Y Q238K
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2181

MSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSYTFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQLSAALNYLRTSSPSAVRARLDANRLAVAGHSMGGGGTLRIAEQNPSLKAAVPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVYVELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRKFLCNVNDPALCDFRTNNRHCQLEHHHHHH

Source

organism	uncultured bacterium
ncbi_taxonomy_id	77133
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	206

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6. Citations (1)

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length_a	97.320 Å
length_b	97.320 Å
length_c	72.480 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	1.800 Å
resolution_low	48.660 Å
r_factor	—
r_work	0.1749
r_free	0.2129

fit	/app/data/saxs_computation/qy/9qys/9qys.fit
pddf	/app/data/pr_computation/qy/9qys/9qys.pr.out
profile	/app/data/saxs_computation/qy/9qys/9qys.dat

Crystal structure of leaf branch compost cutinase variant ICCG L50Y Q238K

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