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9tav

De novo photoenzyme photoABLE2 in complex with substrate

Method: X-RAY DIFFRACTION D_max: 72.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9tav
deposition_date	2025-11-18
last_revision	2026-03-25
title	De novo photoenzyme photoABLE2 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	20.67 Å
rg_electron	19.90 Å
i0	25410000.00
molecular_weight	25447.0 kDa
excluded_volume	24411 Å³
envelope_volume	41155 Å³
shell_volume	17878 Å³
envelope_diameter	77.1 Å
shell_rg	25.69 Å
envelope_rg	20.10 Å
shape_rg	19.87 Å
total_rg	20.57 Å
total_atoms	1922
n_residues	245
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	72.7 Å
rg_real	20.66 Å
rg_real_error	0.60 Å
i0_real	2.5410e+07
i0_real_error	3.4380e+05
rg_reciprocal	20.67 Å
i0_reciprocal	25410000.0000
total_estimate	0.6049
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	21.1 Å
skewness	0.325
kurtosis	-0.295
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	9475000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.741; Stabil: 0.998; Sysdev: 0.242; Positv: 1.000; Valcen: 0.915; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	De novo photoenzyme photoABLE2
formula_weight	13740.4 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2037

SVKSEYAEAAAVGQEAVAVVNTMKAAFQNGDKEAVAQYLARLASLYTRHEELGNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKHTAKACTLADQIAKAL

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	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	115

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6. Citations (1)

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length_a	25.800 Å
length_b	47.400 Å
length_c	164.600 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.550 Å
resolution_low	30.000 Å
r_factor	0.2154
r_work	0.2131
r_free	0.2619

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