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9qnn

;APH(2'')-IVa with a fragment ;

Method: X-RAY DIFFRACTION D_max: 112.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qnn
deposition_date	2025-03-25
last_revision	2026-02-11
title	;APH(2'')-IVa with a fragment ;
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	34.00 Å
rg_electron	33.86 Å
i0	142951000.00
molecular_weight	65129.0 kDa
excluded_volume	63696 Å³
envelope_volume	117480 Å³
shell_volume	30584 Å³
envelope_diameter	120.9 Å
shell_rg	37.95 Å
envelope_rg	33.50 Å
shape_rg	33.83 Å
total_rg	34.17 Å
total_atoms	4947
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	112.3 Å
rg_real	34.25 Å
rg_real_error	0.92 Å
i0_real	1.4300e+08
i0_real_error	2.2830e+06
rg_reciprocal	34.10 Å
i0_reciprocal	142900000.0000
total_estimate	0.8325
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.1 Å
skewness	0.470
kurtosis	-0.502
angular_range	— – 0.2350 Å⁻¹
current_alpha	0.0000
highest_alpha	9319000.0000
n_real_points	48
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.816; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.705; Smooth: 0.663

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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	A,B
atom_count	4970

MGSSHHHHHHSSGLVPRGSHMRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK

Source

organism	Enterococcus casseliflavus
ncbi_taxonomy_id	37734
host_organism	Escherichia coli

Entity 2 non-polymer

description	3-piperidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridine
formula_weight	201.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	23

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6. Citations (1)

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length_a	75.382 Å
length_b	65.091 Å
length_c	76.947 Å
angle_alpha	90.00 °
angle_beta	90.74 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.650 Å
resolution_low	49.690 Å
r_factor	0.2099
r_work	0.2056
r_free	0.2821

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

;APH(2'')-IVa with a fragment ;

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