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9qi7

Crystal structure of I105R mutant of BlaC from Mycobacterium tuberculosis in complex with avibactam

Method: X-RAY DIFFRACTION D_max: 59.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qi7
deposition_date	2025-03-17
title	Crystal structure of I105R mutant of BlaC from Mycobacterium tuberculosis in complex with avibactam
keywords	Beta-lactamase, BlaC, 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	18.67 Å
rg_electron	17.60 Å
i0	15648800.00
molecular_weight	28879.0 kDa
excluded_volume	35727 Å³
envelope_volume	40053 Å³
shell_volume	18753 Å³
envelope_diameter	62.0 Å
shell_rg	24.16 Å
envelope_rg	18.00 Å
shape_rg	17.60 Å
total_rg	18.50 Å
total_atoms	2024
n_residues	260
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	59.6 Å
rg_real	18.57 Å
rg_real_error	0.32 Å
i0_real	1.5650e+07
i0_real_error	1.8550e+05
rg_reciprocal	18.59 Å
i0_reciprocal	15650000.0000
total_estimate	0.8119
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.7 Å
skewness	0.212
kurtosis	-0.312
angular_range	— – 0.4250 Å⁻¹
current_alpha	0.0000
highest_alpha	3229000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.854; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Beta-lactamase
formula_weight	28201.7 kDa
ec_number	3.5.2.6
mutation	I105R
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2058

LADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSRSPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA

Source

organism	Mycobacterium tuberculosis
ncbi_taxonomy_id	1773
host_organism	Escherichia coli BL21(DE3)

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 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	34

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6. Citations (1)

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length_a	110.660 Å
length_b	117.068 Å
length_c	51.061 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	2.200 Å
resolution_low	58.600 Å
r_factor	0.1924
r_work	0.1871
r_free	0.2411

fit	/app/data/saxs_computation/qi/9qi7/9qi7.fit
pddf	/app/data/pr_computation/qi/9qi7/9qi7.pr.out
profile	/app/data/saxs_computation/qi/9qi7/9qi7.dat