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1ee0

2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA

Method: X-RAY DIFFRACTION D_max: 82.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ee0
deposition_date	2000-01-28
title	2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA
keywords	polyketide synthase, thiolase fold, 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	27.25 Å
rg_electron	25.93 Å
i0	111409000.00
molecular_weight	83714.0 kDa
excluded_volume	105130 Å³
envelope_volume	118800 Å³
shell_volume	36839 Å³
envelope_diameter	85.5 Å
shell_rg	34.70 Å
envelope_rg	26.15 Å
shape_rg	25.93 Å
total_rg	26.77 Å
total_atoms	5859
n_residues	749
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	82.4 Å
rg_real	27.12 Å
rg_real_error	0.41 Å
i0_real	1.1140e+08
i0_real_error	1.3790e+06
rg_reciprocal	27.17 Å
i0_reciprocal	111400000.0000
total_estimate	0.9050
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.7 Å
skewness	0.226
kurtosis	-0.458
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	38820000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.952; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.915

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	2-PYRONE SYNTHASE
formula_weight	43833.5 kDa
ec_number	2.3.1.74
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6451

MGSYSSDDVEVIREAGRAQGLATILAIGTATPPNCVAQADYADYYFRVTKSEHMVDLKEKFKRICEKTAIKKRYLALTEDYLQENPTMCEFMAPSLNARQDLVVTGVPMLGKEAAVKAIDEWGLPKSKITHLIFCTTAGVDMPGADYQLVKLLGLSPSVKRYMLYQQGCAAGGTVLRLAKDLAENNKGSRVLIVCSEITAILFHGPNENHLDSLVAQALFGDGAAALIVGSGPHLAVERPIFEIVSTDQTILPDTEKAMKLHLREGGLTFQLHRDVPLMVAKNIENAAEKALSPLGITDWNSVFWMVHPGGRAILDQVERKLNLKEDKLRASRHVLSEYGNLISACVLFIIDEVRKRSMAEGKSTTGEGLDCGVLFGFGPGMTVETVVLRSVRVTAAVANGN

Source

organism	Gerbera hybrid cultivar
ncbi_taxonomy_id	18101
host_organism	Escherichia coli

Entity 2 non-polymer

description	ACETOACETYL-COENZYME A
formula_weight	851.6 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	541

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6. Citations (1)

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length_a	83.406 Å
length_b	83.406 Å
length_c	240.625 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.050 Å
resolution_low	42.000 Å
r_factor	—
r_work	0.1892
r_free	0.2431

fit	/app/data/saxs_computation/ee/1ee0/1ee0.fit
pddf	/app/data/pr_computation/ee/1ee0/1ee0.pr.out
profile	/app/data/saxs_computation/ee/1ee0/1ee0.dat

2-PYRONE SYNTHASE COMPLEXED WITH ACETOACETYL-COA

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