← Back to search

9r8f

CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis

Method: X-RAY DIFFRACTION D_max: 61.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9r8f
deposition_date	2025-05-16
last_revision	2026-03-25
title	CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis
keywords	Boron, boron-based Inhibitor, CTX-M, lactamase, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	18.65 Å
rg_electron	17.54 Å
i0	14399900.00
molecular_weight	28058.0 kDa
excluded_volume	34943 Å³
envelope_volume	38428 Å³
shell_volume	18232 Å³
envelope_diameter	64.4 Å
shell_rg	23.98 Å
envelope_rg	17.92 Å
shape_rg	17.53 Å
total_rg	18.49 Å
total_atoms	3947
n_residues	262
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

▼

3. P(r) Analysis (GNOM)

dmax	61.6 Å
rg_real	18.57 Å
rg_real_error	0.35 Å
i0_real	1.4400e+07
i0_real_error	1.8300e+05
rg_reciprocal	18.58 Å
i0_reciprocal	14400000.0000
total_estimate	0.7974
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.6 Å
skewness	0.248
kurtosis	-0.217
angular_range	— – 0.4250 Å⁻¹
current_alpha	0.0000
highest_alpha	3264000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.788; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

Entity 1 polymer

description	Beta-lactamase
formula_weight	27888.4 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4311

ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEG

Source

organism	Klebsiella pneumoniae
ncbi_taxonomy_id	573
host_organism	Escherichia coli

Entity 2 non-polymer

description	(1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile
formula_weight	217.0 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	202

▶

6. Citations (1)

▶

length_a	41.540 Å
length_b	41.540 Å
length_c	231.300 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	1.400 Å
resolution_low	38.550 Å
r_factor	0.1931
r_work	0.1927
r_free	0.2138

fit	/app/data/saxs_computation/r8/9r8f/9r8f.fit
pddf	/app/data/pr_computation/r8/9r8f/9r8f.pr.out
profile	/app/data/saxs_computation/r8/9r8f/9r8f.dat

CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis

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