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9vwu

Crystal structure of AetF-V220I in complex with FAD and L-tryptophan

Method: X-RAY DIFFRACTION D_max: 81.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vwu
deposition_date	2025-07-17
last_revision	2025-12-10
title	Crystal structure of AetF-V220I in complex with FAD and L-tryptophan
keywords	halogenase, flavin-dependent, single-component, L-tryptophan, FLAVOPROTEIN; FLAVOPROTEIN
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	26.26 Å
rg_electron	24.99 Å
i0	88446800.00
molecular_weight	74779.0 kDa
excluded_volume	93878 Å³
envelope_volume	109530 Å³
shell_volume	35145 Å³
envelope_diameter	81.8 Å
shell_rg	33.71 Å
envelope_rg	25.32 Å
shape_rg	24.95 Å
total_rg	26.04 Å
total_atoms	5292
n_residues	629
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	81.8 Å
rg_real	26.12 Å
rg_real_error	0.45 Å
i0_real	8.8450e+07
i0_real_error	1.2620e+06
rg_reciprocal	26.17 Å
i0_reciprocal	88450000.0000
total_estimate	0.9034
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.7 Å
skewness	0.186
kurtosis	-0.502
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	30020000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.918; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	AetF
formula_weight	77872.6 kDa
mutation	V220I
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5628

MLEVCIIGFGFSAIPLVRELARTQTEFQIISAESGSVWDRLSESGRLDFSLVSSFQTSFYSFDLVRDYEKDYYPTAKQFYEMHERWRSVYEEKIIRDFVTKIENFKDYSLISTRSGKTYEAKHVVLATGFDRLMNTFLSNFDNHVSNKTFVFDTMGDSANLLIAKLIPNNNKIILRTNGFTALDQEVQVLGKPFTLDQLESPNFRYVSSELYDRLMMSPIYPRTVNPAVSYNQFPLIRRDFSWVDSKSSPPNGLIAIKYWPIDQYYYHFNDDLENYISKGYLLNDIAMWLHTGKVILVPSDTPINFDKKTITYAGIERSFHQYVKGDAEQPRLPTILINGETPFEYLYRDTFMGVIPQRLNNIYFLGYTRPFTGGLANITEMQSLFIHKLITQPQFHQKIHQNLSKRITAYNQHYYGAAKPRKHDHTVPFGFYTEDIARLIGIHYQPNECRSVRDLLFYYAFPNNAFKYRLKGEYAVDGVDELIQKVNDKHDHYAQVFVQALSIRNMNSDEAAEWDHSARRFSFNDMRHKEGYRAFLDTYLKAYRQVENISVDDTVVDEEWNFMVKEACQVRDKVAPNIEEKTHYSKDEDVNKGIRLILSILDSDISSLPDSNGSRGSGNLKEGDRLCKFEAQSIEFIRRLLQPKNYELLFIRESTVSPGSHRHGETA

Source

organism	Aetokthonos hydrillicola Thurmond2011
ncbi_taxonomy_id	2712845
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	TRYPTOPHAN
formula_weight	204.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	328

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6. Citations (1)

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length_a	59.665 Å
length_b	75.207 Å
length_c	143.828 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.910 Å
resolution_low	24.510 Å
r_factor	0.1880
r_work	0.1852
r_free	0.2408

fit	/app/data/saxs_computation/vw/9vwu/9vwu.fit
pddf	/app/data/pr_computation/vw/9vwu/9vwu.pr.out
profile	/app/data/saxs_computation/vw/9vwu/9vwu.dat

Crystal structure of AetF-V220I in complex with FAD and L-tryptophan

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction