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9qi3

Crystal structure of I105Y/S130G double mutant of BlaC from Mycobacterium tuberculosis

Method: X-RAY DIFFRACTION D_max: 88.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qi3
deposition_date	2025-03-17
last_revision	2025-10-22
title	Crystal structure of I105Y/S130G double mutant of BlaC from Mycobacterium tuberculosis
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	27.09 Å
rg_electron	25.98 Å
i0	56147500.00
molecular_weight	56899.0 kDa
excluded_volume	70628 Å³
envelope_volume	84452 Å³
shell_volume	27877 Å³
envelope_diameter	91.5 Å
shell_rg	32.38 Å
envelope_rg	26.04 Å
shape_rg	25.99 Å
total_rg	26.60 Å
total_atoms	4005
n_residues	524
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	88.0 Å
rg_real	27.19 Å
rg_real_error	0.59 Å
i0_real	5.6150e+07
i0_real_error	8.0510e+05
rg_reciprocal	27.16 Å
i0_reciprocal	56150000.0000
total_estimate	0.8755
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.9 Å
skewness	0.422
kurtosis	-0.416
angular_range	— – 0.2950 Å⁻¹
current_alpha	0.0000
highest_alpha	19950000.0000
n_real_points	60
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.910; Smooth: 0.853

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Beta-lactamase
formula_weight	28349.8 kDa
ec_number	3.5.2.6
mutation	I105Y, S130G
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5037

GDLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSYSPVAQQHVQTGMTIGQLCDAAIRYGDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA

Source

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

Entity 2 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	694

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6. Citations (1)

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length_a	39.440 Å
length_b	41.425 Å
length_c	269.624 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	1.300 Å
resolution_low	135.180 Å
r_factor	0.1421
r_work	0.1404
r_free	0.1741

fit	/app/data/saxs_computation/qi/9qi3/9qi3.fit
pddf	/app/data/pr_computation/qi/9qi3/9qi3.pr.out
profile	/app/data/saxs_computation/qi/9qi3/9qi3.dat