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1bzl

;CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS ;

Method: X-RAY DIFFRACTION D_max: 103.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bzl
deposition_date	1998-11-02
title	;CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS ;
keywords	OXIDOREDUCTASE, TRYPANOTHIONE REDUCTASE, FAD DEPENDENT DISULPHIDE 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	31.82 Å
rg_electron	31.00 Å
i0	185838000.00
molecular_weight	109160.0 kDa
excluded_volume	136730 Å³
envelope_volume	166450 Å³
shell_volume	44440 Å³
envelope_diameter	107.6 Å
shell_rg	38.64 Å
envelope_rg	31.02 Å
shape_rg	31.00 Å
total_rg	31.61 Å
total_atoms	7661
n_residues	969
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	103.2 Å
rg_real	31.78 Å
rg_real_error	0.67 Å
i0_real	1.8580e+08
i0_real_error	2.8080e+06
rg_reciprocal	31.80 Å
i0_reciprocal	185800000.0000
total_estimate	0.8892
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	37.1 Å
skewness	0.346
kurtosis	-0.278
angular_range	— – 0.2500 Å⁻¹
current_alpha	0.0000
highest_alpha	44030000.0000
n_real_points	51
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.880; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.916

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	TRYPANOTHIONE REDUCTASE (OXIDIZED FORM)
formula_weight	53307.0 kDa
ec_number	1.6.4.8
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	8070

MSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKNLIAVKDEAVLNINKSYDEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETEHILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTTPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHKVSGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGIGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKP

Source

organism	Trypanosoma cruzi
ncbi_taxonomy_id	5693
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	BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE
formula_weight	723.9 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	409

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6. Citations (1)

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length_a	93.330 Å
length_b	93.330 Å
length_c	157.140 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43
int_tables_number	78
crystal_system	—

resolution	2.400 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2090
r_free	—

fit	/app/data/saxs_computation/bz/1bzl/1bzl.fit
pddf	/app/data/pr_computation/bz/1bzl/1bzl.pr.out
profile	/app/data/saxs_computation/bz/1bzl/1bzl.dat

;CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE-BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS ;

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