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9tat

De novo photoenzyme photoABLE1

Method: X-RAY DIFFRACTION D_max: 79.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9tat
deposition_date	2025-11-18
last_revision	2026-03-25
title	De novo photoenzyme photoABLE1
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	23.32 Å
rg_electron	22.60 Å
i0	14094700.00
molecular_weight	28464.0 kDa
excluded_volume	35638 Å³
envelope_volume	43174 Å³
shell_volume	17198 Å³
envelope_diameter	79.0 Å
shell_rg	27.67 Å
envelope_rg	22.51 Å
shape_rg	22.51 Å
total_rg	23.58 Å
total_atoms	3942
n_residues	252
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	79.3 Å
rg_real	23.44 Å
rg_real_error	0.69 Å
i0_real	1.4090e+07
i0_real_error	2.3660e+05
rg_reciprocal	23.41 Å
i0_reciprocal	14090000.0000
total_estimate	0.8499
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	19.5 Å
skewness	0.419
kurtosis	-0.378
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	10110000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.787; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.787; Smooth: 0.897

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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	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4445

SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARKASLYTRAEELENRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVSAKGCTLADQIAKAL

Source

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

Entity 2 non-polymer

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

Entity 3 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	8

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

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

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	326

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6. Citations (1)

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length_a	46.930 Å
length_b	45.590 Å
length_c	54.510 Å
angle_alpha	90.00 °
angle_beta	92.52 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.150 Å
resolution_low	30.000 Å
r_factor	0.1758
r_work	0.1740
r_free	0.2095

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