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1aco

CRYSTAL STRUCTURE OF ACONITASE WITH TRANSACONITATE BOUND

Method: X-RAY DIFFRACTION D_max: 82.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aco
deposition_date	1993-01-17
title	CRYSTAL STRUCTURE OF ACONITASE WITH TRANSACONITATE BOUND
keywords	LYASE(CARBON-OXYGEN); LYASE(CARBON-OXYGEN)
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	26.28 Å
rg_electron	25.42 Å
i0	113277000.00
molecular_weight	83047.0 kDa
excluded_volume	103550 Å³
envelope_volume	117380 Å³
shell_volume	36870 Å³
envelope_diameter	87.7 Å
shell_rg	34.02 Å
envelope_rg	25.66 Å
shape_rg	25.46 Å
total_rg	26.11 Å
total_atoms	5832
n_residues	753
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	82.1 Å
rg_real	26.14 Å
rg_real_error	0.48 Å
i0_real	1.1330e+08
i0_real_error	1.6130e+06
rg_reciprocal	26.18 Å
i0_reciprocal	113300000.0000
total_estimate	0.8969
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.5 Å
skewness	0.209
kurtosis	-0.423
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	36800000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.976

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ACONITASE
formula_weight	82747.9 kDa
ec_number	4.2.1.3
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	6138

QRAKVAMSHFEPHEYIRYDLLEKNIDIVRKRLNRPLTLSEKIVYGHLDDPANQEIERGKTYLRLRPDRVAMQDATAQMAMLQFISSGLPKVAVPSTIHCDHLIEAQLGGEKDLRRAKDINQEVYNFLATAGAKYGVGFWRPGSGIIHQIILENYAYPGVLLIGTDSHTPNGGGLGGICIGVGGADAVDVMAGIPWELKCPKVIGVKLTGSLSGWTSPKDVILKVAGILTVKGGTGAIVEYHGPGVDSISCTGMATICNMGAEIGATTSVFPYNHRMKKYLSKTGRADIANLADEFKDHLVPDSGCHYDQLIEINLSELKPHINGPFTPDLAHPVAEVGSVAEKEGWPLDIRVGLIGSCTNSSYEDMGRSAAVAKQALAHGLKCKSQFTITPGSEQIRATIERDGYAQVLRDVGGIVLANACGPCIGQWDRKDIKKGEKNTIVTSYNRNFTGRNDANPETHAFVTSPEIVTALAIAGTLKFNPETDFLTGKDGKKFKLEAPDADELPRAEFDPGQDTYQHPPKDSSGQRVDVSPTSQRLQLLEPFDKWDGKDLEDLQILIKVKGKCTTDHISAAGPWLKFRGHLDNISNNLLIGAINSENRKANSVRNAVTQEFGPVPDTARYYKQHGIRWVVIGDENYGEGSSREHSALEPRFLGGRAIITKSFARIHETNLKKQGLLPLTFADPADYNKIHPVDKLTIQGLKDFAPGKPLTCIIKHPNGTQETILLNHTFNETQIEWFRAGSALNRMKELQQK

Source

organism	Bos taurus
common_name	cattle
ncbi_taxonomy_id	9913

Entity 2 non-polymer

description	ACONITATE ION
formula_weight	171.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	IRON/SULFUR CLUSTER
formula_weight	351.6 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	304

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6. Citations (2)

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length_a	185.500 Å
length_b	72.000 Å
length_c	73.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	77.70 °
z_pdb	4

space_group	B 1 1 2
int_tables_number	5
crystal_system	—

resolution	2.050 Å
resolution_low	— Å
r_factor	0.1680
r_work	0.1680
r_free	—

fit	/app/data/saxs_computation/ac/1aco/1aco.fit
pddf	/app/data/pr_computation/ac/1aco/1aco.pr.out
profile	/app/data/saxs_computation/ac/1aco/1aco.dat