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9v6v

The complex structure of HnH6H and 6-hydroxyhyoscyamine

Method: X-RAY DIFFRACTION D_max: 66.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9v6v
deposition_date	2025-05-27
last_revision	2026-06-03
title	The complex structure of HnH6H and 6-hydroxyhyoscyamine
keywords	oxygenases, 6-hydroxyhyoscyamine, epoxidation, OXIDOREDUCTASE; OXIDOREDUCTASE
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	20.21 Å
rg_electron	18.97 Å
i0	21383200.00
molecular_weight	36377.0 kDa
excluded_volume	45964 Å³
envelope_volume	52384 Å³
shell_volume	22338 Å³
envelope_diameter	71.7 Å
shell_rg	26.21 Å
envelope_rg	19.43 Å
shape_rg	18.98 Å
total_rg	19.95 Å
total_atoms	2560
n_residues	315
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	66.8 Å
rg_real	20.10 Å
rg_real_error	0.40 Å
i0_real	2.1380e+07
i0_real_error	2.7860e+05
rg_reciprocal	20.12 Å
i0_reciprocal	21380000.0000
total_estimate	0.7928
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.8 Å
skewness	0.191
kurtosis	-0.288
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	7260000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.770; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Hyoscyamine 6-dioxygenase
formula_weight	43105.7 kDa
ec_number	1.14.11.11
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2910

MATFVSNWSTKSVSESFIAPLQKRAEKDVPVGNDVPIIDLQQHHHLLVQQITKACQDFGLFQVINHGFPEELMLETMEVCKEFFALPAEEKEKFKPKGEAAKFELPLEQKAKLYIEGEQLSNEEFLYWKDTLAHGCHPLDQDLVNSWPEKPAKYREVVAKYSVEVRKLTMRMLDYICEGLGLKLGYFDNELSQIQMMLTNYYPPCPDPSSTLGSGGHYDGNLITLLQQDLPGLQQLIVKDATWIAVQPIPTAFVVNLGLTLKVITNEKFEGSIHRVVTDPTRDRVSIATLIGPDYSCTIEPAKELLNQDNPPLYKPYSYSEFADIYLSDKSDYDSGVKPYKINVGGKGPGDGPGGSGGPRGGENLYFQSGHHHHHHHHGGRGGAAA

Source

organism	Hyoscyamus niger
common_name	henbane
ncbi_taxonomy_id	4079
host_organism	Escherichia coli K-12

Entity 2 non-polymer

description	FE (II) ION
formula_weight	55.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-OXOGLUTARIC ACID
formula_weight	146.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
formula_weight	305.4 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	303

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6. Citations (1)

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length_a	43.369 Å
length_b	80.045 Å
length_c	48.231 Å
angle_alpha	90.00 °
angle_beta	97.45 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	1.700 Å
resolution_low	19.380 Å
r_factor	0.1649
r_work	0.1635
r_free	0.1905

fit	/app/data/saxs_computation/v6/9v6v/9v6v.fit
pddf	/app/data/pr_computation/v6/9v6v/9v6v.pr.out
profile	/app/data/saxs_computation/v6/9v6v/9v6v.dat