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9ro3

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the auranofin analogue AuP(OCH3)3Cl

Method: X-RAY DIFFRACTION D_max: 146.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ro3
deposition_date	2025-06-20
title	Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the auranofin analogue AuP(OCH3)3Cl
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	43.74 Å
rg_electron	43.70 Å
i0	663703000.00
molecular_weight	214940.0 kDa
excluded_volume	269800 Å³
envelope_volume	353060 Å³
shell_volume	67285 Å³
envelope_diameter	153.4 Å
shell_rg	48.41 Å
envelope_rg	43.30 Å
shape_rg	43.71 Å
total_rg	43.87 Å
total_atoms	15101
n_residues	1957
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	146.6 Å
rg_real	43.82 Å
rg_real_error	1.72 Å
i0_real	6.6370e+08
i0_real_error	1.2820e+07
rg_reciprocal	43.74 Å
i0_reciprocal	663600000.0000
total_estimate	0.8785
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	44.8 Å
skewness	0.360
kurtosis	-0.500
angular_range	— – 0.1800 Å⁻¹
current_alpha	0.0000
highest_alpha	144500000.0000
n_real_points	37
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.863; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.852

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Thioredoxin reductase
formula_weight	56300.4 kDa
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	15454

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	4

Entity 3 non-polymer

description	GOLD ION
formula_weight	197.0 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	260

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6. Citations (1)

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length_a	74.296 Å
length_b	73.251 Å
length_c	189.519 Å
angle_alpha	90.00 °
angle_beta	90.59 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.200 Å
resolution_low	45.500 Å
r_factor	0.2060
r_work	0.2042
r_free	0.2414

fit	/app/data/saxs_computation/ro/9ro3/9ro3.fit
pddf	/app/data/pr_computation/ro/9ro3/9ro3.pr.out
profile	/app/data/saxs_computation/ro/9ro3/9ro3.dat

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the auranofin analogue AuP(OCH3)3Cl

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