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1ded

;CRYSTAL STRUCTURE OF ALKALOPHILIC ASPARAGINE 233-REPLACED CYCLODEXTRIN GLUCANOTRANSFERASE COMPLEXED WITH AN INHIBITOR, ACARBOSE, AT 2.0 A RESOLUTION ;

Method: X-RAY DIFFRACTION D_max: 123.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ded
deposition_date	1999-11-14
title	;CRYSTAL STRUCTURE OF ALKALOPHILIC ASPARAGINE 233-REPLACED CYCLODEXTRIN GLUCANOTRANSFERASE COMPLEXED WITH AN INHIBITOR, ACARBOSE, AT 2.0 A RESOLUTION ;
keywords	CYCLODEXTRIN GLUCANOTRANSFERASE, CGTASE, 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	36.50 Å
rg_electron	35.88 Å
i0	363845000.00
molecular_weight	152370.0 kDa
excluded_volume	189160 Å³
envelope_volume	229890 Å³
shell_volume	53906 Å³
envelope_diameter	124.7 Å
shell_rg	42.14 Å
envelope_rg	35.35 Å
shape_rg	35.89 Å
total_rg	36.24 Å
total_atoms	13275
n_residues	1372
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	123.2 Å
rg_real	37.82 Å
rg_real_error	0.50 Å
i0_real	3.6270e+08
i0_real_error	5.3580e+06
rg_reciprocal	36.52 Å
i0_reciprocal	363800000.0000
total_estimate	0.6879
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	40.1 Å
skewness	0.483
kurtosis	-0.223
angular_range	— – 0.2150 Å⁻¹
current_alpha	2.4210
highest_alpha	70740000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.871; Stabil: 0.898; Sysdev: 0.000; Positv: 1.000; Valcen: 0.962; Smooth: 0.709

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CYCLODEXTRIN GLUCANOTRANSFERASE
formula_weight	75206.0 kDa
ec_number	2.4.1.19
mutation	H233N
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	15555

APDTSVSNKQNFSTDVIYQIFTDRFSDGNPANNPTGAAFDGSCTNLRLYCGGDWQGIINKINDGYLTGMGITAIWISQPVENIYSVINYSGVNNTAYHGYWARDFKKTNPAYGTMQDFKNLIDTAHAHNIKVIIDFAPNHTSPASSDDPSFAENGRLYDNGNLLGGYTNDTQNLFHHYGGTDFSTIENGIYKNLYDLADLNHNNSSVDVYLKDAIKMWLDLGVDGIRVDAVKNMPFGWQKSFMATINNYKPVFTFGEWFLGVNEISPEYHQFANESGMSLLDFRFAQKARQVFRDNTDNMYGLKAMLEGSEVDYAQVNDQVTFIDNHDMERFHTSNGDRRKLEQALAFTLTSRGVPAIYYGSEQYMSGGNDPDNRARLPSFSTTTTAYQVIQKLAPLRKSNPAIAYGSTHERWINNDVIIYERKFGNNVAVVAINRNMNTPASITGLVTSLPRGSYNDVLGGILNGNTLTVGAGGAASNFTLAPGGTAVWQYTTDATTPIIGNVGPMMAKPGVTITIDGRGFGSGKGTVYFGTTAVTGADIVAWEDTQIQVKIPAVPGGIYDIRVANAAGAASNIYDNFEVLTGDQVTVRFVINNATTALGQNVFLTGNVSELGNWDPNNAIGPMYNQVVYQYPTWYYDVSVPAGQTIEFKFLKKQGSTVTWEGGANRTFTTPTSGTATVNVNWQP

Source

organism	Bacillus sp.
ncbi_taxonomy_id	1410
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)-beta-D-glucopyranose ;
formula_weight	645.6 kDa
src_method	man
entity_count	3

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	759

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6. Citations (1)

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length_a	64.930 Å
length_b	73.830 Å
length_c	79.050 Å
angle_alpha	85.10 °
angle_beta	105.40 °
angle_gamma	100.50 °
z_pdb	2

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	2.000 Å
resolution_low	10.000 Å
r_factor	0.1630
r_work	0.1630
r_free	0.2220

fit	/app/data/saxs_computation/de/1ded/1ded.fit
pddf	/app/data/pr_computation/de/1ded/1ded.pr.out
profile	/app/data/saxs_computation/de/1ded/1ded.dat

;CRYSTAL STRUCTURE OF ALKALOPHILIC ASPARAGINE 233-REPLACED CYCLODEXTRIN GLUCANOTRANSFERASE COMPLEXED WITH AN INHIBITOR, ACARBOSE, AT 2.0 A RESOLUTION ;

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