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9qos

;APH(3')-IIb with an inhibitor ;

Method: X-RAY DIFFRACTION D_max: 80.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qos
deposition_date	2025-03-26
last_revision	2026-02-11
title	;APH(3')-IIb 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	25.46 Å
rg_electron	24.66 Å
i0	105793000.00
molecular_weight	52800.0 kDa
excluded_volume	50435 Å³
envelope_volume	87190 Å³
shell_volume	29430 Å³
envelope_diameter	82.8 Å
shell_rg	32.02 Å
envelope_rg	24.76 Å
shape_rg	24.65 Å
total_rg	25.29 Å
total_atoms	4020
n_residues	509
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	80.2 Å
rg_real	25.38 Å
rg_real_error	0.50 Å
i0_real	1.0580e+08
i0_real_error	1.3800e+06
rg_reciprocal	25.41 Å
i0_reciprocal	105800000.0000
total_estimate	0.8980
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	32.3 Å
skewness	0.266
kurtosis	-0.373
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	37180000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.916; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.921

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	;Aminoglycoside 3'-phosphotransferase ;
formula_weight	32023.9 kDa
ec_number	2.7.1.95
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4299

MGSSHHHHHHSSGLVPRGSHMHDAATSMPPQAPSTWADYLAGYRWRGQGEGCSAATVHRLEAARRPTLFVKQEVLSAHAELPAEIARLRWLHGAGIDCPQVLNETQSDGRQWLLMSAVPGDTLSALAQRGELEPERLVRLVAAALRRLHDLDPAACPFDHRLERRLDTVRQRVEAGLVDEADFDDDHRGRSATELYRLLLDRRPAVEDLVVAHGDACLPNLLAEGRRFSGFIDCGRLGVADRHQDLALAARDIEAELGAAWAEAFLVEYGGDIDGERLAYFRLLDEFF

Source

organism	Pseudomonas aeruginosa
ncbi_taxonomy_id	287
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-chloranyl-4-(1~{H}-pyrazol-5-yl)-1~{H}-pyrrolo[2,3-b]pyridine
formula_weight	218.6 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	258

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6. Citations (1)

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length_a	83.503 Å
length_b	109.666 Å
length_c	124.417 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.970 Å
resolution_low	35.180 Å
r_factor	0.2149
r_work	0.2128
r_free	0.2528

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

;APH(3')-IIb 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