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9prh

Crystal structure of E.coli DsbA in-complex with analogue 8

Method: X-RAY DIFFRACTION D_max: 62.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9prh
deposition_date	2025-07-24
title	Crystal structure of E.coli DsbA in-complex with analogue 8
keywords	Oxidoreductase, Oxidoreductase inhibitor; 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	17.69 Å
rg_electron	16.75 Å
i0	14727700.00
molecular_weight	19598.0 kDa
excluded_volume	19083 Å³
envelope_volume	30119 Å³
shell_volume	15296 Å³
envelope_diameter	62.4 Å
shell_rg	22.37 Å
envelope_rg	17.08 Å
shape_rg	16.73 Å
total_rg	17.48 Å
total_atoms	1484
n_residues	188
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	62.9 Å
rg_real	17.65 Å
rg_real_error	0.50 Å
i0_real	1.4730e+07
i0_real_error	1.6910e+05
rg_reciprocal	17.65 Å
i0_reciprocal	14730000.0000
total_estimate	0.7703
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.1 Å
skewness	0.310
kurtosis	-0.337
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	3960000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.696; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.926; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Thiol:disulfide interchange protein DsbA
formula_weight	21025.8 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1544

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

Entity 2 non-polymer

description	N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
formula_weight	343.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	52

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6. Citations (1)

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length_a	38.068 Å
length_b	54.616 Å
length_c	41.937 Å
angle_alpha	90.00 °
angle_beta	100.96 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.080 Å
resolution_low	41.170 Å
r_factor	0.2168
r_work	0.2124
r_free	0.2515

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

Crystal structure of E.coli DsbA in-complex with analogue 8

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