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9vwv

Crystal structure of AetF-S523A in complex with FAD and L-tryptophan

Method: X-RAY DIFFRACTION D_max: 79.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9vwv
deposition_date	2025-07-17
title	Crystal structure of AetF-S523A 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	26.30 Å
rg_electron	25.02 Å
i0	88469000.00
molecular_weight	74836.0 kDa
excluded_volume	93939 Å³
envelope_volume	109330 Å³
shell_volume	35091 Å³
envelope_diameter	81.0 Å
shell_rg	33.73 Å
envelope_rg	25.33 Å
shape_rg	24.98 Å
total_rg	26.06 Å
total_atoms	5296
n_residues	630
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	79.5 Å
rg_real	26.17 Å
rg_real_error	0.48 Å
i0_real	8.8470e+07
i0_real_error	1.2100e+06
rg_reciprocal	26.21 Å
i0_reciprocal	88470000.0000
total_estimate	0.9092
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.8 Å
skewness	0.189
kurtosis	-0.507
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	29020000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.946; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	AetF
formula_weight	77842.6 kDa
mutation	S523A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5608

MLEVCIIGFGFSAIPLVRELARTQTEFQIISAESGSVWDRLSESGRLDFSLVSSFQTSFYSFDLVRDYEKDYYPTAKQFYEMHERWRSVYEEKIIRDFVTKIENFKDYSLISTRSGKTYEAKHVVLATGFDRLMNTFLSNFDNHVSNKTFVFDTMGDSANLLIAKLIPNNNKIILRTNGFTALDQEVQVLGKPFTLDQLESPNFRYVSSELYDRLMMSPVYPRTVNPAVSYNQFPLIRRDFSWVDSKSSPPNGLIAIKYWPIDQYYYHFNDDLENYISKGYLLNDIAMWLHTGKVILVPSDTPINFDKKTITYAGIERSFHQYVKGDAEQPRLPTILINGETPFEYLYRDTFMGVIPQRLNNIYFLGYTRPFTGGLANITEMQSLFIHKLITQPQFHQKIHQNLSKRITAYNQHYYGAAKPRKHDHTVPFGFYTEDIARLIGIHYQPNECRSVRDLLFYYAFPNNAFKYRLKGEYAVDGVDELIQKVNDKHDHYAQVFVQALSIRNMNSDEAAEWDHSARRFAFNDMRHKEGYRAFLDTYLKAYRQVENISVDDTVVDEEWNFMVKEACQVRDKVAPNIEEKTHYSKDEDVNKGIRLILSILDSDISSLPDSNGSRGSGNLKEGDRLCKFEAQSIEFIRRLLQPKNYELLFIRESTVSPGSHRHGETA

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	312

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6. Citations (1)

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length_a	60.080 Å
length_b	75.036 Å
length_c	143.213 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	1.810 Å
resolution_low	24.650 Å
r_factor	0.1929
r_work	0.1896
r_free	0.2536

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

Crystal structure of AetF-S523A 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