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1esm

STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A

Method: X-RAY DIFFRACTION D_max: 120.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esm
deposition_date	2000-04-10
title	STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A
keywords	PROTEIN-INHIBITOR COMPLEX, 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	36.95 Å
rg_electron	36.35 Å
i0	316309000.00
molecular_weight	145440.0 kDa
excluded_volume	182150 Å³
envelope_volume	230270 Å³
shell_volume	52277 Å³
envelope_diameter	123.2 Å
shell_rg	43.17 Å
envelope_rg	35.80 Å
shape_rg	36.36 Å
total_rg	36.71 Å
total_atoms	10172
n_residues	1204
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	120.1 Å
rg_real	36.90 Å
rg_real_error	1.11 Å
i0_real	3.1630e+08
i0_real_error	5.5130e+06
rg_reciprocal	36.93 Å
i0_reciprocal	316300000.0000
total_estimate	0.8970
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	41.9 Å
skewness	0.264
kurtosis	-0.534
angular_range	— – 0.2150 Å⁻¹
current_alpha	0.0000
highest_alpha	95960000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.916; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.918

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PANTOTHENATE KINASE
formula_weight	36734.0 kDa
ec_number	2.7.1.33
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10473

MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	COENZYME A
formula_weight	767.5 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	301

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6. Citations (1)

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length_a	62.000 Å
length_b	71.240 Å
length_c	87.680 Å
angle_alpha	102.44 °
angle_beta	89.48 °
angle_gamma	93.23 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	2.500 Å
resolution_low	50.000 Å
r_factor	—
r_work	0.2013
r_free	0.2585

fit	/app/data/saxs_computation/es/1esm/1esm.fit
pddf	/app/data/pr_computation/es/1esm/1esm.pr.out
profile	/app/data/saxs_computation/es/1esm/1esm.dat

STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A

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