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9xzt

Crystal structure of BBn6

Method: X-RAY DIFFRACTION D_max: 68.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9xzt
deposition_date	2025-08-27
title	Crystal structure of BBn6
keywords	de novo design, parametric, beta-barrel, sequence-structure relation ship, machine learning, nanopore, 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	22.94 Å
rg_electron	22.18 Å
i0	14404000.00
molecular_weight	29831.0 kDa
excluded_volume	37890 Å³
envelope_volume	47714 Å³
shell_volume	18542 Å³
envelope_diameter	69.9 Å
shell_rg	27.99 Å
envelope_rg	22.06 Å
shape_rg	22.13 Å
total_rg	23.18 Å
total_atoms	2108
n_residues	270
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	68.8 Å
rg_real	22.90 Å
rg_real_error	0.47 Å
i0_real	1.4400e+07
i0_real_error	1.8350e+05
rg_reciprocal	22.92 Å
i0_reciprocal	14400000.0000
total_estimate	0.6786
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	30.7 Å
skewness	0.169
kurtosis	-0.711
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	10600000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.979; Stabil: 0.997; Sysdev: 0.307; Positv: 1.000; Valcen: 0.970; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	BBn6
formula_weight	10196.4 kDa
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	2165

KKVKFVAEGTFKATNKPIEGLVKAEGEAELGKDFEAEVTGELDGKPFKGKAKFPPYKGKGYTYRGEAEGEIDGEPIKGIVDATVFKEEEVPEGE

Source

organism	synthetic construct
ncbi_taxonomy_id	32630
host_organism	Escherichia coli

Entity 2 non-polymer

description	1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE
formula_weight	266.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	TETRAETHYLENE GLYCOL
formula_weight	194.2 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	57

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6. Citations (1)

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length_a	74.190 Å
length_b	74.190 Å
length_c	97.635 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	18

space_group	P 32 2 1
int_tables_number	154
crystal_system	trigonal

resolution	2.030 Å
resolution_low	38.870 Å
r_factor	0.2237
r_work	0.2193
r_free	0.2653

fit	/app/data/saxs_computation/xz/9xzt/9xzt.fit
pddf	/app/data/pr_computation/xz/9xzt/9xzt.pr.out
profile	/app/data/saxs_computation/xz/9xzt/9xzt.dat