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1esn

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

Method: X-RAY DIFFRACTION D_max: 126.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esn
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	37.24 Å
rg_electron	36.83 Å
i0	319986000.00
molecular_weight	145660.0 kDa
excluded_volume	182240 Å³
envelope_volume	228120 Å³
shell_volume	51816 Å³
envelope_diameter	135.0 Å
shell_rg	42.61 Å
envelope_rg	36.68 Å
shape_rg	36.82 Å
total_rg	37.22 Å
total_atoms	10192
n_residues	1214
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	126.2 Å
rg_real	37.26 Å
rg_real_error	0.99 Å
i0_real	3.2000e+08
i0_real_error	5.4860e+06
rg_reciprocal	37.25 Å
i0_reciprocal	320000000.0000
total_estimate	0.8821
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	39.1 Å
skewness	0.350
kurtosis	-0.327
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	68070000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.854; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.905

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

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	10498

MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
formula_weight	506.2 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	306

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6. Citations (1)

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length_a	130.080 Å
length_b	130.080 Å
length_c	281.750 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	24

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	2.600 Å
resolution_low	50.000 Å
r_factor	—
r_work	0.2160
r_free	0.2600

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