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9sgc

PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH A MONOBACTAM (24)

Method: X-RAY DIFFRACTION D_max: 88.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9sgc
deposition_date	2025-08-22
title	PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH A MONOBACTAM (24)
keywords	CELL WALL, PEPTIDOGLYCAN SYNTHESIS ENZYME, DRUG-BINDING PROTEIN, MONOBACTAM, TRANSFERASE; TRANSFERASE
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	24.71 Å
rg_electron	24.19 Å
i0	89680200.00
molecular_weight	48580.0 kDa
excluded_volume	46248 Å³
envelope_volume	77390 Å³
shell_volume	27151 Å³
envelope_diameter	94.2 Å
shell_rg	31.17 Å
envelope_rg	24.86 Å
shape_rg	24.19 Å
total_rg	24.75 Å
total_atoms	3626
n_residues	463
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	88.2 Å
rg_real	24.80 Å
rg_real_error	0.71 Å
i0_real	8.9680e+07
i0_real_error	1.2220e+06
rg_reciprocal	24.78 Å
i0_reciprocal	89680000.0000
total_estimate	0.7635
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	28.0 Å
skewness	0.509
kurtosis	0.005
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	11100000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.685; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.873; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Penicillin-binding protein 1B
formula_weight	54085.9 kDa
mutation	N656G, R686Q, R687Q
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4093

DISSISEITYSDGTVIASIESDMLRQDFLPSGTVTGISQDYLYFTTLAEAQERMYDYLAQRDNVSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRVEVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSETILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYMEKMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEYQDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTGQDENMWLMLSTPRLTLGGWIGHDDNHSLSQQAGYSNNSNYMAHLVNAIQQASPSIWGNERFALDPSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQNAWSSIVGSLP

Source

organism	Streptococcus pneumoniae
ncbi_taxonomy_id	1313
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	;[(2~{S},3~{S})-3-[[(2~{Z})-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid ;
formula_weight	380.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	24

Entity 4 non-polymer

description	2-AMINOETHANESULFONIC ACID
formula_weight	125.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	459

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6. Citations (1)

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length_a	97.620 Å
length_b	147.672 Å
length_c	97.898 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.514 Å
resolution_low	43.952 Å
r_factor	—
r_work	0.1833
r_free	0.2108

fit	/app/data/saxs_computation/sg/9sgc/9sgc.fit
pddf	/app/data/pr_computation/sg/9sgc/9sgc.pr.out
profile	/app/data/saxs_computation/sg/9sgc/9sgc.dat