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1f3e

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: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f3e
deposition_date	2000-06-02
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	21.55 Å
rg_electron	20.43 Å
i0	31170200.00
molecular_weight	41606.0 kDa
excluded_volume	51469 Å³
envelope_volume	58269 Å³
shell_volume	23406 Å³
envelope_diameter	70.8 Å
shell_rg	27.39 Å
envelope_rg	20.63 Å
shape_rg	20.43 Å
total_rg	21.24 Å
total_atoms	2917
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	21.42 Å
rg_real_error	0.37 Å
i0_real	3.1170e+07
i0_real_error	3.6030e+05
rg_reciprocal	21.44 Å
i0_reciprocal	31170000.0000
total_estimate	0.9005
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.2 Å
skewness	0.151
kurtosis	-0.500
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	10510000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.903; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	QUEUINE TRNA-RIBOSYLTRANSFERASE
formula_weight	42925.7 kDa
ec_number	2.4.2.29
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3335

MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFARNS

Source

organism	Zymomonas mobilis
ncbi_taxonomy_id	542
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	3,5-DIAMINOPHTHALHYDRAZIDE
formula_weight	192.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	418

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6. Citations (1)

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length_a	90.670 Å
length_b	64.940 Å
length_c	71.050 Å
angle_alpha	90.00 °
angle_beta	96.61 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.850 Å
resolution_low	35.500 Å
r_factor	—
r_work	0.1950
r_free	0.2380

fit	/app/data/saxs_computation/f3/1f3e/1f3e.fit
pddf	/app/data/pr_computation/f3/1f3e/1f3e.pr.out
profile	/app/data/saxs_computation/f3/1f3e/1f3e.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