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1erq

;X-RAY CRYSTAL STRUCTURE OF TEM-1 BETA LACTAMASE IN COMPLEX WITH A DESIGNED BORONIC ACID INHIBITOR (1R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID ;

Method: X-RAY DIFFRACTION D_max: 58.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1erq
deposition_date	2000-04-06
title	;X-RAY CRYSTAL STRUCTURE OF TEM-1 BETA LACTAMASE IN COMPLEX WITH A DESIGNED BORONIC ACID INHIBITOR (1R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID ;
keywords	beta-lactamase, structure-based design, boronate inhibitor, 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	18.84 Å
rg_electron	17.58 Å
i0	15414800.00
molecular_weight	29167.0 kDa
excluded_volume	36348 Å³
envelope_volume	40027 Å³
shell_volume	18799 Å³
envelope_diameter	60.0 Å
shell_rg	24.13 Å
envelope_rg	17.86 Å
shape_rg	17.61 Å
total_rg	18.41 Å
total_atoms	2046
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	58.9 Å
rg_real	18.73 Å
rg_real_error	0.40 Å
i0_real	1.5410e+07
i0_real_error	2.0190e+05
rg_reciprocal	18.75 Å
i0_reciprocal	15410000.0000
total_estimate	0.8179
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	23.7 Å
skewness	0.167
kurtosis	-0.378
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	2970000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.881; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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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	28942.0 kDa
ec_number	3.5.2.6
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2167

HPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	1(R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID
formula_weight	267.0 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	121

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6. Citations (1)

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length_a	63.222 Å
length_b	89.039 Å
length_c	42.088 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	1.900 Å
resolution_low	20.000 Å
r_factor	0.1920
r_work	0.1920
r_free	—

fit	/app/data/saxs_computation/er/1erq/1erq.fit
pddf	/app/data/pr_computation/er/1erq/1erq.pr.out
profile	/app/data/saxs_computation/er/1erq/1erq.dat

;X-RAY CRYSTAL STRUCTURE OF TEM-1 BETA LACTAMASE IN COMPLEX WITH A DESIGNED BORONIC ACID INHIBITOR (1R)-1-ACETAMIDO-2-(3-CARBOXY-2-HYDROXYPHENYL)ETHYL BORONIC ACID ;

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