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9qrt

FSP1 (tetrapod ancestor; L323A mutant) bound to FAD and NAD+ and compound 2

Method: X-RAY DIFFRACTION D_max: 94.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qrt
deposition_date	2025-04-04
last_revision	2026-04-15
title	FSP1 (tetrapod ancestor; L323A mutant) bound to FAD and NAD+ and compound 2
keywords	Flavin, NAD, coenzyme Q, ferroptosis, myristoylation, inhibitor discovery, 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	30.01 Å
rg_electron	29.44 Å
i0	209789000.00
molecular_weight	76259.0 kDa
excluded_volume	73260 Å³
envelope_volume	125320 Å³
shell_volume	35188 Å³
envelope_diameter	95.4 Å
shell_rg	36.95 Å
envelope_rg	29.28 Å
shape_rg	29.48 Å
total_rg	29.88 Å
total_atoms	5756
n_residues	729
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	94.5 Å
rg_real	29.95 Å
rg_real_error	0.62 Å
i0_real	2.0980e+08
i0_real_error	3.2050e+06
rg_reciprocal	29.98 Å
i0_reciprocal	209800000.0000
total_estimate	0.9096
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.9 Å
skewness	0.202
kurtosis	-0.653
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	45250000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.954; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.965

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	FSP1 (tetrapod ancestor; L323A mutant) bound to FAD and NAD+ and compound 2
formula_weight	39768.5 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5923

SVDDSVHVVIVGGGFGGIAAASQLKSWGVPFVLVDMKDAFHHNVAALRASVESGFAKKTFIPYAATFGDSFKQGKVVGIDLEKQHVLLEDGEELHFSHLILATGSDGPFPGKFNQPVSMETAIQMYEDMVKEVQKAQRIVVVGGGSAGVEMAAEIKTDYPDKEVTLIHSKIALADVELLPSVRQGVKEILLQKGVQLLLGQRVSNLQELTLNQVQENMKVKTDKGTEITADLVICCTGIKVNSSAYSSAFGDKLAENGALKVNEHLQVEGYDNVYAIGDCADVKEPKMAYHAGLHANVAVTNIINSLTNKPLKSYKPGSLTMALSMGRNDGVGQLNGYYVGRFVVRIAKSRDLFVGKSWKEMGQTMPH

Source

organism	Mammalia
ncbi_taxonomy_id	40674
host_organism	Escherichia coli

Entity 2 non-polymer

description	FLAVIN-ADENINE DINUCLEOTIDE
formula_weight	785.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	~{N}-[[2-[(3-phenyl-1,2-oxazol-5-yl)carbonyl]-1,3-dihydroisoindol-5-yl]methyl]cyclohept-4-ene-1-carboxamide
formula_weight	441.5 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	161

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6. Citations (1)

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length_a	44.454 Å
length_b	78.058 Å
length_c	115.075 Å
angle_alpha	90.00 °
angle_beta	98.93 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.400 Å
resolution_low	64.430 Å
r_factor	0.2189
r_work	0.2157
r_free	0.2787

fit	/app/data/saxs_computation/qr/9qrt/9qrt.fit
pddf	/app/data/pr_computation/qr/9qrt/9qrt.pr.out
profile	/app/data/saxs_computation/qr/9qrt/9qrt.dat