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9rte

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the dicarbene Au(I) complex Au(NHC)2PF6

Method: X-RAY DIFFRACTION D_max: 103.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rte
deposition_date	2025-07-02
title	Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the dicarbene Au(I) complex Au(NHC)2PF6
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	30.91 Å
rg_electron	30.21 Å
i0	174903000.00
molecular_weight	107170.0 kDa
excluded_volume	134750 Å³
envelope_volume	164050 Å³
shell_volume	44544 Å³
envelope_diameter	112.5 Å
shell_rg	38.03 Å
envelope_rg	30.40 Å
shape_rg	30.21 Å
total_rg	30.85 Å
total_atoms	7538
n_residues	974
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	103.6 Å
rg_real	30.86 Å
rg_real_error	0.59 Å
i0_real	1.7490e+08
i0_real_error	2.6100e+06
rg_reciprocal	30.88 Å
i0_reciprocal	174900000.0000
total_estimate	0.8773
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	101.5 Å
skewness	0.360
kurtosis	-0.202
angular_range	— – 0.2550 Å⁻¹
current_alpha	0.0000
highest_alpha	63160000.0000
n_real_points	52
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.805; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Putative thioredoxin reductase
formula_weight	56360.5 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7748

MKFTLVTILFLIFMKKAKIVMADLTFMYDLVVIGGGSGGMAAAKEAAKYGKKVALFDFVKPSTQGTKWGLGGTCVNVGCVPKKLMHYSALIASSIHHDAQMFGHKTSSSFEWGKLVETLRNHIRMLNFSYRTGLRVGNVEYINALAKLIDPHSVEYEDNGQKKTITSRYILLATGGRPSIPETVPGAIQYSITSDDIFFLSKSPGKTLVIGASYIGLETAGFLNELGFDTTVAMRSIPLRGFDRQCSEKIVEYMKATGTKFLVGVVPINIEKVNENIKVSFSDGSVEEFETVLYATGRNPDVKGLNLNAIGVEVSDSGKIIAPKDATSVPSIFAVGDIVEGRPELTPVAVKAGILLARRLFAGSNEFIDYDFVPTTVFTPIEYGHVGLSSEAAIAKYGEDDIEEYLSEFSTLEIAAAHREKPEHLRENEMDFALPLNCLAKLVVVKSQGEKVVGFHFVGPNAGEITQGFSLAVKLGATKKDFDDMIGIHPTDAEVFGILEVTKRSGESFVSSGGCGGGKCG

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	2

Entity 3 non-polymer

description	GOLD ION
formula_weight	197.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	201

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6. Citations (1)

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length_a	72.970 Å
length_b	74.291 Å
length_c	191.091 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.200 Å
resolution_low	29.390 Å
r_factor	0.2097
r_work	0.2075
r_free	0.2518

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

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the dicarbene Au(I) complex Au(NHC)2PF6

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