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9tas

De novo photoenzyme photoABLE1 in complex with substrate

Method: X-RAY DIFFRACTION D_max: 56.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9tas
deposition_date	2025-11-18
last_revision	2026-03-25
title	De novo photoenzyme photoABLE1 in complex with substrate
keywords	Photoenzym, De novo protein scaffold, Thioxanthon, [2+2] Photocycloaddition, DE NOVO PROTEIN; 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	16.57 Å
rg_electron	15.54 Å
i0	3998350.00
molecular_weight	14417.0 kDa
excluded_volume	18046 Å³
envelope_volume	20225 Å³
shell_volume	11733 Å³
envelope_diameter	53.4 Å
shell_rg	20.30 Å
envelope_rg	15.89 Å
shape_rg	15.53 Å
total_rg	16.45 Å
total_atoms	2001
n_residues	126
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	56.2 Å
rg_real	16.65 Å
rg_real_error	0.39 Å
i0_real	3.9980e+06
i0_real_error	4.4550e+04
rg_reciprocal	16.64 Å
i0_reciprocal	3998000.0000
total_estimate	0.8460
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	17.5 Å
skewness	0.494
kurtosis	-0.181
angular_range	— – 0.4800 Å⁻¹
current_alpha	0.0000
highest_alpha	1550000.0000
n_real_points	78
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.686; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.947; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	De novo photoenzyme photoABLE1
formula_weight	13742.4 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2240

SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARKASLYTRAEELENRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVSAKGCTLADQIAKAL

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	3-but-3-enoxy-1~{H}-quinolin-2-one
formula_weight	215.2 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1-(9-oxidanylidenethioxanthen-2-yl)pyrrolidine-2,5-dione
formula_weight	309.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	190

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6. Citations (1)

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length_a	45.340 Å
length_b	46.890 Å
length_c	54.090 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	1.150 Å
resolution_low	30.000 Å
r_factor	0.1507
r_work	0.1493
r_free	0.1772

fit	/app/data/saxs_computation/ta/9tas/9tas.fit
pddf	/app/data/pr_computation/ta/9tas/9tas.pr.out
profile	/app/data/saxs_computation/ta/9tas/9tas.dat