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1blc

INHIBITION OF BETA-LACTAMASE BY CLAVULANATE: TRAPPED INTERMEDIATES IN CRYOCRYSTALLOGRAPHIC STUDIES

Method: X-RAY DIFFRACTION D_max: 58.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1blc
deposition_date	1993-09-27
title	INHIBITION OF BETA-LACTAMASE BY CLAVULANATE: TRAPPED INTERMEDIATES IN CRYOCRYSTALLOGRAPHIC STUDIES
keywords	HYDROLASE(ACTING IN CYCLIC AMIDES); HYDROLASE(ACTING IN CYCLIC AMIDES)
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	18.60 Å
rg_electron	17.61 Å
i0	14000900.00
molecular_weight	29107.0 kDa
excluded_volume	36954 Å³
envelope_volume	40366 Å³
shell_volume	18892 Å³
envelope_diameter	59.0 Å
shell_rg	24.11 Å
envelope_rg	17.93 Å
shape_rg	17.59 Å
total_rg	18.67 Å
total_atoms	2048
n_residues	257
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	58.8 Å
rg_real	18.50 Å
rg_real_error	0.32 Å
i0_real	1.4000e+07
i0_real_error	1.6480e+05
rg_reciprocal	18.52 Å
i0_reciprocal	14000000.0000
total_estimate	0.8135
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.4 Å
skewness	0.207
kurtosis	-0.332
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	3764000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.860; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	BETA-LACTAMASE
formula_weight	28843.2 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2384

KELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF

Source

organism	Staphylococcus aureus
ncbi_taxonomy_id	1280

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE
formula_weight	201.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE
formula_weight	157.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	324

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6. Citations (7)

Inhibition of beta-lactamase by clavulanate. Trapped intermediates in cryocrystallographic studies.

J.Mol.Biol. (1992)

PMID: 1569569 · DOI: 10.1016/0022-2836(92)90472-V PRIMARY

Refined Crystal Structure of Beta-Lactamase from Staphylococcus Aureus Pc1 at 2.0 Angstroms Resolution

J.Mol.Biol. (1991)

Structural Basis for the Inactivation of the P54 Mutant of Beta-Lactamase from Staphylococcus Aureus Pc1

Biochemistry (1991)

Penicillin-Binding and Degrading Enzymes

Curr.Opin.Struct.Biol. (1991)

;Bacterial Resistance to Beta-Lactam Antibiotics. Crystal Structure of Beta-Lactamase from Staphylococcus Aureus Pc1 at 2.5 Angstroms Resolution ;

Science (1987)

The Crystal Structure of Beta-Lactamase from Staphylococcus Aureus at 0.5Nm Resolution

J.Biochem.(Tokyo) (1985)

;Structure of a Phosphonate-Inhibited Beta-Lactamase: An Analog of the Tetrahedral Transition State(Slash)Intermediate of Beta-Lactam Hydrolysis ;

To be Published

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length_a	54.100 Å
length_b	88.000 Å
length_c	141.300 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	I 2 2 2
int_tables_number	23
crystal_system	—

resolution	2.200 Å
resolution_low	6.000 Å
r_factor	0.1790
r_work	—
r_free	—

fit	/app/data/saxs_computation/bl/1blc/1blc.fit
pddf	/app/data/pr_computation/bl/1blc/1blc.pr.out
profile	/app/data/saxs_computation/bl/1blc/1blc.dat