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9qot

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

Method: X-RAY DIFFRACTION D_max: 109.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qot
deposition_date	2025-03-26
last_revision	2026-02-11
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	33.07 Å
rg_electron	33.24 Å
i0	142006000.00
molecular_weight	64993.0 kDa
excluded_volume	63688 Å³
envelope_volume	113940 Å³
shell_volume	30709 Å³
envelope_diameter	116.2 Å
shell_rg	37.30 Å
envelope_rg	32.64 Å
shape_rg	33.33 Å
total_rg	33.34 Å
total_atoms	4978
n_residues	594
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	109.5 Å
rg_real	33.42 Å
rg_real_error	1.01 Å
i0_real	1.4200e+08
i0_real_error	2.6060e+06
rg_reciprocal	33.28 Å
i0_reciprocal	142000000.0000
total_estimate	0.8293
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.7 Å
skewness	0.480
kurtosis	-0.508
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0000
highest_alpha	9927000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.792; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.752; Smooth: 0.650

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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	5047

MGSSHHHHHHSSGLVPRGSHMRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK

Source

organism	Enterococcus casseliflavus
ncbi_taxonomy_id	37734
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-chloranyl-4-(1~{H}-1,2,3-triazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
formula_weight	219.6 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	10

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	69

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6. Citations (1)

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length_a	75.562 Å
length_b	64.633 Å
length_c	77.143 Å
angle_alpha	90.00 °
angle_beta	88.90 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.300 Å
resolution_low	41.660 Å
r_factor	0.2136
r_work	0.2116
r_free	0.2499

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