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9qow

;APH(2'')-IVa with an inhibitor ;

Method: X-RAY DIFFRACTION D_max: 108.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qow
deposition_date	2025-03-26
title	;APH(2'')-IVa with an inhibitor ;
keywords	inhibitor, complex, enzyme, ANTIBIOTIC; ANTIBIOTIC
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	33.05 Å
rg_electron	33.24 Å
i0	130773000.00
molecular_weight	62427.0 kDa
excluded_volume	61294 Å³
envelope_volume	109860 Å³
shell_volume	29706 Å³
envelope_diameter	115.6 Å
shell_rg	36.98 Å
envelope_rg	32.58 Å
shape_rg	33.27 Å
total_rg	33.41 Å
total_atoms	4797
n_residues	592
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	108.2 Å
rg_real	33.41 Å
rg_real_error	1.05 Å
i0_real	1.3080e+08
i0_real_error	2.2260e+06
rg_reciprocal	33.26 Å
i0_reciprocal	130800000.0000
total_estimate	0.8260
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.3 Å
skewness	0.471
kurtosis	-0.543
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0000
highest_alpha	8860000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.802; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.743; Smooth: 0.586

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	APH(2'')-Id
formula_weight	37596.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,A
atom_count	4806

MGSSHHHHHHSSGLVPRGSHMRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK

Source

organism	Enterococcus casseliflavus
ncbi_taxonomy_id	37734
host_organism	Escherichia coli

Entity 2 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	11

Entity 3 non-polymer

description	2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide
formula_weight	276.7 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	9

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6. Citations (1)

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length_a	77.767 Å
length_b	64.388 Å
length_c	74.064 Å
angle_alpha	90.00 °
angle_beta	91.44 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.450 Å
resolution_low	48.590 Å
r_factor	0.2190
r_work	0.2175
r_free	0.2708

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

;APH(2'')-IVa with an inhibitor ;

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