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1enu

A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase

Method: X-RAY DIFFRACTION D_max: 68.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1enu
deposition_date	2000-03-21
title	A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase
keywords	TRNA-MODIFYING ENZYME, GLYCOSYLTRANSFERASE, TRANSFERASE; TRANSFERASE
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	21.52 Å
rg_electron	20.40 Å
i0	31013500.00
molecular_weight	41591.0 kDa
excluded_volume	51461 Å³
envelope_volume	58179 Å³
shell_volume	23388 Å³
envelope_diameter	71.0 Å
shell_rg	27.38 Å
envelope_rg	20.60 Å
shape_rg	20.41 Å
total_rg	21.21 Å
total_atoms	2916
n_residues	372
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	68.5 Å
rg_real	21.39 Å
rg_real_error	0.34 Å
i0_real	3.1010e+07
i0_real_error	3.7730e+05
rg_reciprocal	21.41 Å
i0_reciprocal	31010000.0000
total_estimate	0.8988
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.2 Å
skewness	0.144
kurtosis	-0.508
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	10120000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.901; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.976

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	TRNA-GUANINE TRANSGLYCOSYLASE
formula_weight	42925.7 kDa
ec_number	2.4.2.29
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3372

MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFARNS

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	4-AMINOPHTHALHYDRAZIDE
formula_weight	177.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	456

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6. Citations (1)

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length_a	90.790 Å
length_b	64.960 Å
length_c	70.420 Å
angle_alpha	90.00 °
angle_beta	96.47 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.950 Å
resolution_low	40.000 Å
r_factor	0.1760
r_work	0.1760
r_free	0.2110

fit	/app/data/saxs_computation/en/1enu/1enu.fit
pddf	/app/data/pr_computation/en/1enu/1enu.pr.out
profile	/app/data/saxs_computation/en/1enu/1enu.dat

A new target for shigellosis: Rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase

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