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1esw

X-RAY STRUCTURE OF ACARBOSE BOUND TO AMYLOMALTASE FROM THERMUS AQUATICUS. IMPLICATIONS FOR THE SYNTHESIS OF LARGE CYCLIC GLUCANS

Method: X-RAY DIFFRACTION D_max: 79.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esw
deposition_date	2000-04-11
title	X-RAY STRUCTURE OF ACARBOSE BOUND TO AMYLOMALTASE FROM THERMUS AQUATICUS. IMPLICATIONS FOR THE SYNTHESIS OF LARGE CYCLIC GLUCANS
keywords	(beta, alpha)8-Barrel, glucanotransferase, alpha-amylase family, acarbose, 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	24.12 Å
rg_electron	22.80 Å
i0	53517100.00
molecular_weight	58630.0 kDa
excluded_volume	73898 Å³
envelope_volume	83786 Å³
shell_volume	29763 Å³
envelope_diameter	82.4 Å
shell_rg	30.74 Å
envelope_rg	22.96 Å
shape_rg	22.78 Å
total_rg	23.77 Å
total_atoms	4160
n_residues	500
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	79.0 Å
rg_real	23.98 Å
rg_real_error	0.51 Å
i0_real	5.3520e+07
i0_real_error	7.6510e+05
rg_reciprocal	24.02 Å
i0_reciprocal	53520000.0000
total_estimate	0.8085
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.6 Å
skewness	0.199
kurtosis	-0.390
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	13130000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.836; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	AMYLOMALTASE
formula_weight	57293.0 kDa
ec_number	2.4.1.25
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4763

MELPRAFGLLLHPTSLPGPYGVGVLGREARDFLRFLKEAGGRYWQVLPLGPTGYGDSPYQSFSAFAGNPYLIDLRPLAERGYVRLEDPGFPQGRVDYGLLYAWKWPALKEAFRGFKEKASPEEREAFAAFREREAWWLEDYALFMALKGAHGGLPWNRWPLPLRKREEKALREAKSALAEEVAFHAFTQWLFFRQWGALKAEAEALGIRIIGDMPIFVAEDSAEVWAHPEWFHLDEEGRPTVVAGVPPDYFSETGQRWGNPLYRWDVLEREGFSFWIRRLEKALELFHLVRIDHFRGFEAYWEIPASCPTAVEGRWVKAPGEKLFQKIQEVFGEVPVLAEDLGVITPEVEALRDRFGLPGMKVLQFAFDDGMENPFLPHNYPAHGRVVVYTGTHDNDTTLGWYRTATPHEKAFMARYLADWGITFREEEEVPWALMHLGMKSVARLAVYPVQDVLALGSEARMNYPGRPSGNWAWRLLPGELSPEHGARLRAMAEATERL

Source

organism	Thermus aquaticus
ncbi_taxonomy_id	271
host_organism	Escherichia coli

Entity 2 branched

description	;4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose ;
formula_weight	645.6 kDa
src_method	man
entity_count	2

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	603

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6. Citations (1)

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length_a	154.000 Å
length_b	154.000 Å
length_c	64.200 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 64
int_tables_number	172
crystal_system	—

resolution	1.900 Å
resolution_low	500.000 Å
r_factor	—
r_work	0.1920
r_free	0.2190

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

X-RAY STRUCTURE OF ACARBOSE BOUND TO AMYLOMALTASE FROM THERMUS AQUATICUS. IMPLICATIONS FOR THE SYNTHESIS OF LARGE CYCLIC GLUCANS

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