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9szu

Cerium(III)-bound de novo photoredox enzyme (PLZ2.3)

Method: X-RAY DIFFRACTION D_max: 60.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9szu
deposition_date	2025-10-15
title	Cerium(III)-bound de novo photoredox enzyme (PLZ2.3)
keywords	De novo protein, artificial metalloenzyme, cerium, photoenzyme; DE NOVO PROTEIN
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	20.14 Å
rg_electron	18.93 Å
i0	20393200.00
molecular_weight	35447.0 kDa
excluded_volume	44927 Å³
envelope_volume	51479 Å³
shell_volume	22163 Å³
envelope_diameter	61.4 Å
shell_rg	25.75 Å
envelope_rg	19.00 Å
shape_rg	18.95 Å
total_rg	19.80 Å
total_atoms	2486
n_residues	322
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	60.2 Å
rg_real	19.99 Å
rg_real_error	0.26 Å
i0_real	2.0390e+07
i0_real_error	2.3600e+05
rg_reciprocal	20.02 Å
i0_reciprocal	20390000.0000
total_estimate	0.9006
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.7 Å
skewness	0.074
kurtosis	-0.473
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	8643000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.961

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PLZ2.3
formula_weight	36540.0 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2567

ADILIVQDLDPDAKLAQVRELRAAGARIIAVEDADADLLIRAMDLGADILVVLGRKVSIKSDTVEQLLATVRFAMERAHELGLDINIGVKDNNIYIFFASAPEQVAQFVAALTAFSKEQGLEIKVIDQDPLENIRRLREYGAKIIAYEDDNADRLIRALEAGADILIVQAADIEATVEAIRRLREAGAKIIAVESANLEQLKAALELGADILIIQGREVVVRSDTFQEAIEVALFVVKKAWEAGVTVALRLRENTLRVIFAMTPEQLAELIAQLRALAAEKGWEIRVFDTDPLAAMRELRELGAKIIALESPDLDVLLAGLRAAGGSHHHHHH

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli

Entity 2 non-polymer

description	CERIUM (III) ION
formula_weight	140.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	81

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6. Citations (1)

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length_a	93.190 Å
length_b	93.190 Å
length_c	51.240 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 43
int_tables_number	78
crystal_system	—

resolution	2.100 Å
resolution_low	30.000 Å
r_factor	0.1823
r_work	0.1792
r_free	0.2406

fit	/app/data/saxs_computation/sz/9szu/9szu.fit
pddf	/app/data/pr_computation/sz/9szu/9szu.pr.out
profile	/app/data/saxs_computation/sz/9szu/9szu.dat

Cerium(III)-bound de novo photoredox enzyme (PLZ2.3)

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