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1axb

TEM-1 BETA-LACTAMASE FROM ESCHERICHIA COLI INHIBITED WITH AN ACYLATION TRANSITION STATE ANALOG

Method: X-RAY DIFFRACTION D_max: 59.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1axb
deposition_date	1997-10-14
title	TEM-1 BETA-LACTAMASE FROM ESCHERICHIA COLI INHIBITED WITH AN ACYLATION TRANSITION STATE ANALOG
keywords	HYDROLASE, ANTIBIOTIC RESISTANCE, BETA-LACTAMASE; 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	18.86 Å
rg_electron	17.64 Å
i0	15478800.00
molecular_weight	29170.0 kDa
excluded_volume	36338 Å³
envelope_volume	40543 Å³
shell_volume	18944 Å³
envelope_diameter	60.8 Å
shell_rg	24.14 Å
envelope_rg	17.94 Å
shape_rg	17.67 Å
total_rg	18.46 Å
total_atoms	2045
n_residues	263
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	59.9 Å
rg_real	18.74 Å
rg_real_error	0.26 Å
i0_real	1.5480e+07
i0_real_error	1.7400e+05
rg_reciprocal	18.76 Å
i0_reciprocal	15480000.0000
total_estimate	0.8925
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.1 Å
skewness	0.171
kurtosis	-0.377
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	3092000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.873; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.985

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	TEM-1 BETA LACTAMASE
formula_weight	28984.1 kDa
ec_number	3.5.2.6
mutation	VARIANT V84I, A184V
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2172

HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRIDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPVAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	[[N-(BENZYLOXYCARBONYL)AMINO]METHYL]PHOSPHATE
formula_weight	245.2 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	127

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6. Citations (1)

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length_a	42.040 Å
length_b	60.970 Å
length_c	88.910 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.000 Å
resolution_low	8.000 Å
r_factor	0.1560
r_work	0.1560
r_free	0.2060

fit	/app/data/saxs_computation/ax/1axb/1axb.fit
pddf	/app/data/pr_computation/ax/1axb/1axb.pr.out
profile	/app/data/saxs_computation/ax/1axb/1axb.dat

TEM-1 BETA-LACTAMASE FROM ESCHERICHIA COLI INHIBITED WITH AN ACYLATION TRANSITION STATE ANALOG

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