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1ec8

E. COLI GLUCARATE DEHYDRATASE BOUND TO PRODUCT 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE

Method: X-RAY DIFFRACTION D_max: 108.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ec8
deposition_date	2000-01-25
title	E. COLI GLUCARATE DEHYDRATASE BOUND TO PRODUCT 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE
keywords	Glucarate Dehydratase Enolase Enzyme Superfamily TIM Barrel (beta/alpha)7beta barrel, LYASE; LYASE
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	36.65 Å
i0	582027000.00
molecular_weight	194950.0 kDa
excluded_volume	242820 Å³
envelope_volume	286900 Å³
shell_volume	62651 Å³
envelope_diameter	109.4 Å
shell_rg	44.78 Å
envelope_rg	36.44 Å
shape_rg	36.65 Å
total_rg	37.08 Å
total_atoms	13709
n_residues	1768
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	108.1 Å
rg_real	36.99 Å
rg_real_error	0.39 Å
i0_real	5.8200e+08
i0_real_error	8.6870e+06
rg_reciprocal	37.15 Å
i0_reciprocal	582100000.0000
total_estimate	0.8886
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	51.5 Å
skewness	0.051
kurtosis	-0.691
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0001
highest_alpha	427300000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.985; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.597

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	GLUCARATE DEHYDRATASE
formula_weight	49196.9 kDa
ec_number	4.2.1.40
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	14943

MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR

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	2,3-DIHYDROXY-5-OXO-HEXANEDIOATE
formula_weight	190.1 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	ISOPROPYL ALCOHOL
formula_weight	60.1 kDa
src_method	syn
entity_count	4

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1234

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6. Citations (2)

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length_a	71.090 Å
length_b	84.606 Å
length_c	98.858 Å
angle_alpha	103.42 °
angle_beta	93.99 °
angle_gamma	113.06 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.900 Å
resolution_low	30.000 Å
r_factor	0.1960
r_work	0.1960
r_free	—

fit	/app/data/saxs_computation/ec/1ec8/1ec8.fit
pddf	/app/data/pr_computation/ec/1ec8/1ec8.pr.out
profile	/app/data/saxs_computation/ec/1ec8/1ec8.dat