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9taq

De novo photoenzyme variant ABLE-E116C-TXT H49A-L42T (photoABLE1 precursor) in complex with substrate

Method: X-RAY DIFFRACTION D_max: 97.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9taq
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 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	30.51 Å
rg_electron	29.80 Å
i0	99419900.00
molecular_weight	52926.0 kDa
excluded_volume	51161 Å³
envelope_volume	95267 Å³
shell_volume	26377 Å³
envelope_diameter	96.3 Å
shell_rg	37.56 Å
envelope_rg	28.95 Å
shape_rg	29.78 Å
total_rg	30.37 Å
total_atoms	3996
n_residues	503
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	97.0 Å
rg_real	30.47 Å
rg_real_error	0.67 Å
i0_real	9.9420e+07
i0_real_error	1.2780e+06
rg_reciprocal	30.49 Å
i0_reciprocal	99420000.0000
total_estimate	0.8995
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	41.0 Å
skewness	0.149
kurtosis	-0.702
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	6058000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.941; Smooth: 0.939

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	De novo photoenzyme variant ABLE
formula_weight	13712.4 kDa
mutation	E116C,H49A,L42T
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	4333

SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARTASLYTRAEELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDSFESYLQALEKVTAKGCTLADQIAKAL

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	4

Entity 3 non-polymer

description	1-(9-oxidanylidenethioxanthen-2-yl)pyrrolidine-2,5-dione
formula_weight	309.3 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	5

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	322

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6. Citations (1)

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length_a	39.790 Å
length_b	40.000 Å
length_c	87.410 Å
angle_alpha	94.48 °
angle_beta	97.94 °
angle_gamma	110.75 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.400 Å
resolution_low	30.000 Å
r_factor	0.2618
r_work	0.2600
r_free	0.2961

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