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9qi6

Structure of I105R BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of clavulanic acid

Method: X-RAY DIFFRACTION D_max: 89.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qi6
deposition_date	2025-03-17
title	Structure of I105R BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of clavulanic acid
keywords	beta-lactamase, BlaC, clavulanic acid, 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	27.00 Å
rg_electron	25.92 Å
i0	58877700.00
molecular_weight	57969.0 kDa
excluded_volume	71752 Å³
envelope_volume	84310 Å³
shell_volume	27966 Å³
envelope_diameter	92.7 Å
shell_rg	32.40 Å
envelope_rg	25.95 Å
shape_rg	25.91 Å
total_rg	26.59 Å
total_atoms	4062
n_residues	522
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	89.7 Å
rg_real	27.10 Å
rg_real_error	0.63 Å
i0_real	5.8880e+07
i0_real_error	7.6010e+05
rg_reciprocal	27.07 Å
i0_reciprocal	58880000.0000
total_estimate	0.8670
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.8 Å
skewness	0.439
kurtosis	-0.384
angular_range	— – 0.2950 Å⁻¹
current_alpha	0.0000
highest_alpha	21250000.0000
n_real_points	60
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.830; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.885; Smooth: 0.893

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Beta-lactamase
formula_weight	28316.8 kDa
ec_number	3.5.2.6
mutation	I105R
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4461

DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSRSPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA

Source

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

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	5

Entity 3 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 5 non-polymer

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

Entity 6 non-polymer

description	(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
formula_weight	157.2 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	392

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6. Citations (1)

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length_a	39.495 Å
length_b	41.351 Å
length_c	269.672 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.800 Å
resolution_low	44.990 Å
r_factor	0.1880
r_work	0.1865
r_free	0.2173

fit	/app/data/saxs_computation/qi/9qi6/9qi6.fit
pddf	/app/data/pr_computation/qi/9qi6/9qi6.pr.out
profile	/app/data/saxs_computation/qi/9qi6/9qi6.dat