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1dd6

IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 97.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dd6
deposition_date	1999-11-08
title	IMP-1 METALLO BETA-LACTAMASE FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH A MERCAPTOCARBOXYLATE INHIBITOR
keywords	METALLO BETA-LACTAMASE INHIBITOR, MERCAPTOCARBOXYLATE INHIBITOR, IMP-1 METALLO BETA-LACTAMASE, 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	32.06 Å
rg_electron	31.83 Å
i0	35112200.00
molecular_weight	49012.0 kDa
excluded_volume	62113 Å³
envelope_volume	79880 Å³
shell_volume	20762 Å³
envelope_diameter	97.8 Å
shell_rg	39.29 Å
envelope_rg	30.81 Å
shape_rg	31.82 Å
total_rg	32.52 Å
total_atoms	3455
n_residues	433
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	97.9 Å
rg_real	32.31 Å
rg_real_error	0.79 Å
i0_real	3.5110e+07
i0_real_error	5.1600e+05
rg_reciprocal	32.22 Å
i0_reciprocal	35110000.0000
total_estimate	0.6803
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	22.0 Å
skewness	0.205
kurtosis	-1.200
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	12070000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.211; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.417; Smooth: 0.789

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	IMP-1 METALLO BETA-LACTAMASE
formula_weight	25146.7 kDa
ec_number	3.5.2.6
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3804

AESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN

Source

organism	Pseudomonas aeruginosa
ncbi_taxonomy_id	287
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
formula_weight	429.5 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	340

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6. Citations (1)

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length_a	49.300 Å
length_b	51.200 Å
length_c	203.300 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	2.000 Å
resolution_low	20.000 Å
r_factor	0.1980
r_work	0.1980
r_free	0.2590

fit	/app/data/saxs_computation/dd/1dd6/1dd6.fit
pddf	/app/data/pr_computation/dd/1dd6/1dd6.pr.out
profile	/app/data/saxs_computation/dd/1dd6/1dd6.dat