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9rtk

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with mono-carbene Au(I) complex Au(NHC)Cl

Method: X-RAY DIFFRACTION D_max: 146.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rtk
deposition_date	2025-07-02
title	Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with mono-carbene Au(I) complex Au(NHC)Cl
keywords	Thioredoxin 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	43.68 Å
rg_electron	43.64 Å
i0	665598000.00
molecular_weight	215050.0 kDa
excluded_volume	269800 Å³
envelope_volume	354670 Å³
shell_volume	67501 Å³
envelope_diameter	153.1 Å
shell_rg	48.44 Å
envelope_rg	43.36 Å
shape_rg	43.65 Å
total_rg	43.82 Å
total_atoms	15096
n_residues	1955
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	146.4 Å
rg_real	43.76 Å
rg_real_error	1.21 Å
i0_real	6.6560e+08
i0_real_error	1.1630e+07
rg_reciprocal	43.68 Å
i0_reciprocal	665500000.0000
total_estimate	0.8782
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	44.7 Å
skewness	0.358
kurtosis	-0.502
angular_range	— – 0.1800 Å⁻¹
current_alpha	0.0000
highest_alpha	141800000.0000
n_real_points	37
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.866; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.840

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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	15435

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	nat
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	315

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6. Citations (1)

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length_a	73.841 Å
length_b	72.947 Å
length_c	189.181 Å
angle_alpha	90.00 °
angle_beta	90.52 °
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	47.340 Å
r_factor	0.2113
r_work	0.2091
r_free	0.2548

fit	/app/data/saxs_computation/rt/9rtk/9rtk.fit
pddf	/app/data/pr_computation/rt/9rtk/9rtk.pr.out
profile	/app/data/saxs_computation/rt/9rtk/9rtk.dat

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with mono-carbene Au(I) complex Au(NHC)Cl

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