← Back to search

9prm

Crystal structure of E.coli DsbA in complex with analogue 20

Method: X-RAY DIFFRACTION D_max: 77.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9prm
deposition_date	2025-07-24
title	Crystal structure of E.coli DsbA in complex with analogue 20
keywords	Oxidoreductase, Oxidoreductase inhibitor; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	23.33 Å
rg_electron	22.56 Å
i0	55082800.00
molecular_weight	39449.0 kDa
excluded_volume	38564 Å³
envelope_volume	62170 Å³
shell_volume	23332 Å³
envelope_diameter	80.6 Å
shell_rg	28.90 Å
envelope_rg	22.66 Å
shape_rg	22.54 Å
total_rg	23.16 Å
total_atoms	2989
n_residues	374
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

▼

3. P(r) Analysis (GNOM)

dmax	77.1 Å
rg_real	23.29 Å
rg_real_error	0.46 Å
i0_real	5.5080e+07
i0_real_error	6.7310e+05
rg_reciprocal	23.30 Å
i0_reciprocal	55080000.0000
total_estimate	0.8942
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.1 Å
skewness	0.286
kurtosis	-0.432
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	18330000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.986

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (4)

Entity 1 polymer

description	Thiol:disulfide interchange protein DsbA
formula_weight	20954.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3163

QYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEK

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-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-2-yl}amino)-3-oxoprop-1-yn-1-yl]phenyl}-5-methyl-1,2-oxazole-3-carboxamide ;
formula_weight	527.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	158

▶

6. Citations (1)

▶

length_a	49.876 Å
length_b	99.558 Å
length_c	102.752 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	2.100 Å
resolution_low	44.870 Å
r_factor	0.1860
r_work	0.1842
r_free	0.2213

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

Crystal structure of E.coli DsbA in complex with analogue 20

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