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1ec9

E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE

Method: X-RAY DIFFRACTION D_max: 113.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ec9
deposition_date	2000-01-25
title	E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE
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	37.31 Å
rg_electron	36.71 Å
i0	586351000.00
molecular_weight	195540.0 kDa
excluded_volume	243500 Å³
envelope_volume	287410 Å³
shell_volume	62681 Å³
envelope_diameter	115.5 Å
shell_rg	44.89 Å
envelope_rg	36.50 Å
shape_rg	36.71 Å
total_rg	37.14 Å
total_atoms	13749
n_residues	1773
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	113.9 Å
rg_real	37.07 Å
rg_real_error	0.63 Å
i0_real	5.8640e+08
i0_real_error	8.9640e+06
rg_reciprocal	37.22 Å
i0_reciprocal	586400000.0000
total_estimate	0.9088
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	51.5 Å
skewness	0.057
kurtosis	-0.681
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	456600000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.952; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.966

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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	14854

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	XYLAROHYDROXAMATE
formula_weight	194.1 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	1097

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6. Citations (2)

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length_a	71.294 Å
length_b	84.836 Å
length_c	98.987 Å
angle_alpha	103.14 °
angle_beta	94.31 °
angle_gamma	113.20 °
z_pdb	4

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	2.000 Å
resolution_low	30.000 Å
r_factor	0.1790
r_work	0.1790
r_free	0.2810

fit	/app/data/saxs_computation/ec/1ec9/1ec9.fit
pddf	/app/data/pr_computation/ec/1ec9/1ec9.pr.out
profile	/app/data/saxs_computation/ec/1ec9/1ec9.dat