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9wis

Crystal structure of ADC-227 in the avibactam complex (100 mM for 4 hour)

Method: X-RAY DIFFRACTION D_max: 98.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9wis
deposition_date	2025-08-29
title	Crystal structure of ADC-227 in the avibactam complex (100 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	30.87 Å
rg_electron	30.24 Å
i0	96641800.00
molecular_weight	79417.0 kDa
excluded_volume	99981 Å³
envelope_volume	122020 Å³
shell_volume	33689 Å³
envelope_diameter	95.9 Å
shell_rg	37.26 Å
envelope_rg	29.88 Å
shape_rg	30.23 Å
total_rg	30.92 Å
total_atoms	5610
n_residues	718
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	98.1 Å
rg_real	30.89 Å
rg_real_error	0.88 Å
i0_real	9.6640e+07
i0_real_error	1.6480e+06
rg_reciprocal	30.89 Å
i0_reciprocal	96640000.0000
total_estimate	0.8946
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	28.9 Å
skewness	0.281
kurtosis	-0.690
angular_range	— – 0.2550 Å⁻¹
current_alpha	0.0000
highest_alpha	27630000.0000
n_real_points	52
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.950; Smooth: 0.939

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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	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5670

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	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	60

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6. Citations (1)

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length_a	76.078 Å
length_b	76.078 Å
length_c	207.582 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 32 2 1
int_tables_number	154
crystal_system	trigonal

resolution	2.110 Å
resolution_low	47.710 Å
r_factor	0.2527
r_work	0.2509
r_free	0.2880

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

Crystal structure of ADC-227 in the avibactam complex (100 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