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9prj

Crystal structure of E.coli DsbA in-complex with analogue 13

Method: X-RAY DIFFRACTION D_max: 55.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9prj
deposition_date	2025-07-24
title	Crystal structure of E.coli DsbA in-complex with analogue 13
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	17.46 Å
rg_electron	16.51 Å
i0	14243300.00
molecular_weight	19370.0 kDa
excluded_volume	18908 Å³
envelope_volume	29406 Å³
shell_volume	15124 Å³
envelope_diameter	56.4 Å
shell_rg	22.15 Å
envelope_rg	16.82 Å
shape_rg	16.49 Å
total_rg	17.25 Å
total_atoms	1467
n_residues	185
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	55.2 Å
rg_real	17.41 Å
rg_real_error	0.37 Å
i0_real	1.4240e+07
i0_real_error	1.5480e+05
rg_reciprocal	17.42 Å
i0_reciprocal	14240000.0000
total_estimate	0.6742
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	20.6 Å
skewness	0.275
kurtosis	-0.407
angular_range	— – 0.4550 Å⁻¹
current_alpha	0.0000
highest_alpha	3399000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.893; Stabil: 0.998; Sysdev: 0.363; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

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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	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1606

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-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
formula_weight	403.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	130

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6. Citations (1)

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length_a	38.548 Å
length_b	53.522 Å
length_c	42.087 Å
angle_alpha	90.00 °
angle_beta	98.33 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.810 Å
resolution_low	41.640 Å
r_factor	0.1933
r_work	0.1907
r_free	0.2325

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

Crystal structure of E.coli DsbA in-complex with analogue 13

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