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9s3h

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with Auranofin

Method: X-RAY DIFFRACTION D_max: 82.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9s3h
deposition_date	2025-07-24
title	Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with Auranofin
keywords	reductase, 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	25.80 Å
rg_electron	24.61 Å
i0	49471700.00
molecular_weight	54710.0 kDa
excluded_volume	68529 Å³
envelope_volume	85113 Å³
shell_volume	28558 Å³
envelope_diameter	88.3 Å
shell_rg	32.05 Å
envelope_rg	24.75 Å
shape_rg	24.57 Å
total_rg	25.59 Å
total_atoms	3838
n_residues	500
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	82.5 Å
rg_real	25.72 Å
rg_real_error	0.44 Å
i0_real	4.9470e+07
i0_real_error	6.8820e+05
rg_reciprocal	25.75 Å
i0_reciprocal	49470000.0000
total_estimate	0.9029
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.3 Å
skewness	0.220
kurtosis	-0.490
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	10780000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.918; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.978

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Thioredoxin reductase
formula_weight	56300.4 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3856

MKFTLVTILFLIFMKKAKIVMADLTFMYDLVVIGGGSGGMAAAKEAAKYGKKVALFDFVKPSTQGTKWGLGGTCVNVGCVPKKLMHYSALIASSIHHDAQMSGHKTSSSFEWGKLVETLRNHIRMLNFSYRTGLRVGNVEYINALAKLIDPHSVEYEDNGQKKTITSRYILLATGGRPSIPETVPGAIQYSITSDDIFFLSKSPGKTLVIGASYIGLETAGFLNELGFDTTVAMRSIPLRGFDRQCSEKIVEYMKATGTKFLVGVVPINIEKVNENIKVSFSDGSVEEFETVLYATGRNPDVKGLNLNAIGVEVSDSGKIIAPKDATSVPSIFAVGDIVEGRPELTPVAVKAGILLARRLFAGSNEFIDYDFVPTTVFTPIEYGHVGLSSEAAIAKYGEDDIEEYLSEFSTLEIAAAHREKPEHLRENEMDFALPLNCLAKLVVVKSQGEKVVGFHFVGPNAGEITQGFSLAVKLGATKKDFDDMIGIHPTDAEVFGILEVTKRSGESFVSSGGCGGGKCG

Source

organism	Cryptosporidium parvum
ncbi_taxonomy_id	5807
host_organism	Escherichia coli

Entity 2 non-polymer

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

Entity 3 non-polymer

description	GOLD ION
formula_weight	197.0 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	72.523 Å
length_b	72.523 Å
length_c	184.714 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	3.280 Å
resolution_low	46.980 Å
r_factor	0.2399
r_work	0.2367
r_free	0.2963

fit	/app/data/saxs_computation/s3/9s3h/9s3h.fit
pddf	/app/data/pr_computation/s3/9s3h/9s3h.pr.out
profile	/app/data/saxs_computation/s3/9s3h/9s3h.dat

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with Auranofin

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