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9wiq

Crystal structure of ADC-227 in the avibactam complex (50 mM for 4 hour)

Method: X-RAY DIFFRACTION D_max: 70.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9wiq
deposition_date	2025-08-29
title	Crystal structure of ADC-227 in the avibactam complex (50 mM for 4 hour)
keywords	bete-lacatmase, HYDROLASE; HYDROLASE
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	20.66 Å
rg_electron	19.55 Å
i0	26011400.00
molecular_weight	40012.0 kDa
excluded_volume	50428 Å³
envelope_volume	56752 Å³
shell_volume	23451 Å³
envelope_diameter	69.5 Å
shell_rg	26.82 Å
envelope_rg	19.88 Å
shape_rg	19.54 Å
total_rg	20.55 Å
total_atoms	2825
n_residues	360
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	70.0 Å
rg_real	20.53 Å
rg_real_error	0.38 Å
i0_real	2.6010e+07
i0_real_error	3.3610e+05
rg_reciprocal	20.55 Å
i0_reciprocal	26010000.0000
total_estimate	0.8660
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.4 Å
skewness	0.175
kurtosis	-0.341
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0001
highest_alpha	9245000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.752; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 1.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase
formula_weight	41031.8 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2941

MAGNTPKDQEIKKLVDQNFKPLLEKYDVPGMAVGVIQNNKKYEMYYGLQSVQDKKAVNSSTIFELGSVSKLFTATAGGYAKNKGKISFDDTPGKYWKELKNTPIDQVNLLQLATYTSGNLALQFPDEVKTDQQVLTFFKDWKPKNSIGEYRQYSNPSIGLFGKVVALSMNKPFDQVLEKTIFPALGLKHSYVNVPKTQMQNYAFGYNQENQPIRVNRGPLDAAPAYGVKSTLPDMLKFIHANLNPQKYPTDIQRAINETHQGRYQVNTMYQALGWEEFSYPATLQTLLDSNSEQIWMKPNKVTAISKEPSVKMYHKTGSTTGFGTYVVFIPKENIGLVMLTNKRIPNEERIKAAYAVLNAIKE

Source

organism	Acinetobacter baumannii
ncbi_taxonomy_id	470
host_organism	Escherichia coli

Entity 2 non-polymer

description	(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
formula_weight	267.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	107

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6. Citations (1)

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length_a	73.807 Å
length_b	73.807 Å
length_c	100.584 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	trigonal

resolution	1.900 Å
resolution_low	39.520 Å
r_factor	0.2116
r_work	0.2104
r_free	0.2340

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

Crystal structure of ADC-227 in the avibactam complex (50 mM for 4 hour)

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