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1alq

CIRCULARLY PERMUTED BETA-LACTAMASE FROM STAPHYLOCOCCUS AUREUS PC1

Method: X-RAY DIFFRACTION D_max: 62.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1alq
deposition_date	1997-06-02
title	CIRCULARLY PERMUTED BETA-LACTAMASE FROM STAPHYLOCOCCUS AUREUS PC1
keywords	HYDROLASE, CIRCULAR PERMUTED, ANTIBIOTIC RESISTANCE; 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	18.84 Å
rg_electron	17.81 Å
i0	14014300.00
molecular_weight	29019.0 kDa
excluded_volume	36832 Å³
envelope_volume	41431 Å³
shell_volume	19115 Å³
envelope_diameter	61.6 Å
shell_rg	24.35 Å
envelope_rg	18.22 Å
shape_rg	17.78 Å
total_rg	18.89 Å
total_atoms	2042
n_residues	259
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	62.0 Å
rg_real	18.74 Å
rg_real_error	0.45 Å
i0_real	1.4010e+07
i0_real_error	2.0090e+05
rg_reciprocal	18.76 Å
i0_reciprocal	14010000.0000
total_estimate	0.6268
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	24.1 Å
skewness	0.227
kurtosis	-0.295
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	4040000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.807; Stabil: 0.999; Sysdev: 0.242; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CP254 BETA-LACTAMASE
formula_weight	29646.1 kDa
ec_number	3.5.2.6
mutation	;CIRCULARLY PERMUTED WITH AN EIGHT RESIDUE LINKER INSERTED TO JOIN THE ORIGINAL N- AND C-TERMINI, AND A NEW N-TERMINUS AT RESIDUE 254 ;
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2254

MGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEFAAGSKNAAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPK

Source

organism	Staphylococcus aureus
ncbi_taxonomy_id	1280
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CARBONATE ION
formula_weight	60.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	212

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6. Citations (3)

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length_a	53.900 Å
length_b	94.200 Å
length_c	138.300 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	1.800 Å
resolution_low	30.000 Å
r_factor	0.1910
r_work	—
r_free	0.2560

fit	/app/data/saxs_computation/al/1alq/1alq.fit
pddf	/app/data/pr_computation/al/1alq/1alq.pr.out
profile	/app/data/saxs_computation/al/1alq/1alq.dat

CIRCULARLY PERMUTED BETA-LACTAMASE FROM STAPHYLOCOCCUS AUREUS PC1

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