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9tar

;De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with product formed in crystallo after irradiation ;

Method: X-RAY DIFFRACTION D_max: 67.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9tar
deposition_date	2025-11-18
last_revision	2026-03-25
title	;De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with product formed in crystallo after irradiation ;
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	20.24 Å
rg_electron	19.34 Å
i0	27247200.00
molecular_weight	26741.0 kDa
excluded_volume	25782 Å³
envelope_volume	42190 Å³
shell_volume	18385 Å³
envelope_diameter	67.8 Å
shell_rg	25.38 Å
envelope_rg	19.51 Å
shape_rg	19.32 Å
total_rg	20.01 Å
total_atoms	2020
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	67.8 Å
rg_real	20.18 Å
rg_real_error	0.41 Å
i0_real	2.7250e+07
i0_real_error	3.7330e+05
rg_reciprocal	20.19 Å
i0_reciprocal	27250000.0000
total_estimate	0.7493
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	22.3 Å
skewness	0.210
kurtosis	-0.518
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	18130000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.845; Stabil: 1.000; Sysdev: 0.406; Positv: 1.000; Valcen: 0.990; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	De novo photoenzyme variant ABLE
formula_weight	13712.4 kDa
mutation	E116C,H49A,L42T
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2136

SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARTASLYTRAEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGCTLADQIAKAL

Source

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

Entity 2 non-polymer

description	(1R,10S,12S)-15-oxa-3-azatetracyclo[8.5.0.01,12.04,9]pentadeca-4,6,8-trien-2-one
formula_weight	215.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

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

Entity 4 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 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	1

Entity 6 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	97

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6. Citations (1)

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length_a	39.680 Å
length_b	82.090 Å
length_c	39.690 Å
angle_alpha	90.00 °
angle_beta	110.20 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.500 Å
resolution_low	30.000 Å
r_factor	0.1772
r_work	0.1752
r_free	0.2143

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