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9prg

Crystal structure of E.coli DsbA in-complex with analogue 7

Method: X-RAY DIFFRACTION D_max: 93.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9prg
deposition_date	2025-07-24
title	Crystal structure of E.coli DsbA in-complex with analogue 7
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	26.10 Å
rg_electron	25.74 Å
i0	55562900.00
molecular_weight	39647.0 kDa
excluded_volume	38715 Å³
envelope_volume	65852 Å³
shell_volume	22600 Å³
envelope_diameter	97.9 Å
shell_rg	31.11 Å
envelope_rg	25.81 Å
shape_rg	25.74 Å
total_rg	26.20 Å
total_atoms	3005
n_residues	372
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	93.2 Å
rg_real	26.27 Å
rg_real_error	0.82 Å
i0_real	5.5560e+07
i0_real_error	7.7910e+05
rg_reciprocal	26.22 Å
i0_reciprocal	55560000.0000
total_estimate	0.8282
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.9 Å
skewness	0.479
kurtosis	-0.320
angular_range	— – 0.3050 Å⁻¹
current_alpha	0.0000
highest_alpha	16840000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.723; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.682; Smooth: 0.913

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Thiol:disulfide interchange protein DsbA
formula_weight	21025.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3358

AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

Source

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

Entity 2 non-polymer

description	LYSINE
formula_weight	147.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	N-[3-(3-{[(1S)-2-hydroxy-1-phenylethyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
formula_weight	389.4 kDa
src_method	nat
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	329

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6. Citations (1)

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length_a	41.809 Å
length_b	54.515 Å
length_c	75.984 Å
angle_alpha	90.00 °
angle_beta	100.72 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.650 Å
resolution_low	44.030 Å
r_factor	0.1860
r_work	0.1843
r_free	0.2179

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

Crystal structure of E.coli DsbA in-complex with analogue 7

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