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9pri

Crystal structure of oxidised E.coli DsbA in-complex with analogue 9

Method: X-RAY DIFFRACTION D_max: 60.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9pri
deposition_date	2025-07-24
title	Crystal structure of oxidised E.coli DsbA in-complex with analogue 9
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	17.72 Å
rg_electron	16.80 Å
i0	15256800.00
molecular_weight	19985.0 kDa
excluded_volume	19441 Å³
envelope_volume	30521 Å³
shell_volume	15445 Å³
envelope_diameter	60.3 Å
shell_rg	22.52 Å
envelope_rg	17.13 Å
shape_rg	16.78 Å
total_rg	17.53 Å
total_atoms	1513
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	60.2 Å
rg_real	17.69 Å
rg_real_error	0.47 Å
i0_real	1.5260e+07
i0_real_error	2.1700e+05
rg_reciprocal	17.69 Å
i0_reciprocal	15260000.0000
total_estimate	0.7883
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.1 Å
skewness	0.322
kurtosis	-0.340
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	4236000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.764; Stabil: 0.995; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	1691

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-(1H-imidazol-4-yl)propan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
formula_weight	393.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PENTAETHYLENE GLYCOL
formula_weight	238.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	137

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6. Citations (1)

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length_a	38.246 Å
length_b	53.641 Å
length_c	42.298 Å
angle_alpha	90.00 °
angle_beta	98.69 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.270 Å
resolution_low	41.810 Å
r_factor	0.1779
r_work	0.1775
r_free	0.1941

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