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1bag

ALPHA-AMYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH MALTOPENTAOSE

Method: X-RAY DIFFRACTION D_max: 78.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bag
deposition_date	1998-01-30
title	ALPHA-AMYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH MALTOPENTAOSE
keywords	ALPHA-AMYLASE, BACILLUS SUBTILIS, MALTOPENTAOSE, CATALYTIC-SITE MUTANT; ALPHA-AMYLASE
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	22.87 Å
rg_electron	21.81 Å
i0	41907500.00
molecular_weight	47963.0 kDa
excluded_volume	58886 Å³
envelope_volume	65719 Å³
shell_volume	25176 Å³
envelope_diameter	79.8 Å
shell_rg	28.93 Å
envelope_rg	22.06 Å
shape_rg	21.79 Å
total_rg	22.62 Å
total_atoms	3381
n_residues	425
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	78.4 Å
rg_real	22.85 Å
rg_real_error	0.55 Å
i0_real	4.1910e+07
i0_real_error	5.6060e+05
rg_reciprocal	22.86 Å
i0_reciprocal	41910000.0000
total_estimate	0.8650
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	77.2 Å
skewness	0.394
kurtosis	-0.140
angular_range	— – 0.3450 Å⁻¹
current_alpha	0.0000
highest_alpha	11400000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.759; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.976

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ALPHA-1,4-GLUCAN-4-GLUCANOHYDROLASE
formula_weight	47067.3 kDa
ec_number	3.2.1.1
mutation	E208Q
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3527

LTAPSIKSGTILHAWNWSFNTLKHNMKDIHDAGYTAIQTSPINQVKEGNQGDKSMSNWYWLYQPTSYQIGNRYLGTEQEFKEMCAAAEEYGIKVIVDAVINHTTFDYAAISNEVKSIPNWTHGNTQIKNWSDRWDVTQNSLLGLYDWNTQNTQVQSYLKRFLERALNDGADGFRFDAAKHIELPDDGSYGSQFWPNITNTSAEFQYGQILQDSASRDAAYANYMDVTASNYGHSIRSALKNRNLGVSNISHYASDVSADKLVTWVESHDTYANDDEESTWMSDDDIRLGWAVIASRSGSTPLFFSRPEGGGNGVRFPGKSQIGDRGSALFEDQAITAVNRFHNVMAGQPEELSNPNGNNQIFMNQRGSHGVVLANAGSSSVSINTATKLPDGRYDNKAGAGSFQVNDGKLTGTINARSVAVLYPD

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Bacillus subtilis

Entity 2 branched

description	;alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-beta-D-glucopyranose ;
formula_weight	828.7 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	146

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6. Citations (4)

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length_a	72.590 Å
length_b	74.060 Å
length_c	117.010 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.500 Å
resolution_low	7.000 Å
r_factor	0.1980
r_work	0.1980
r_free	0.2520

fit	/app/data/saxs_computation/ba/1bag/1bag.fit
pddf	/app/data/pr_computation/ba/1bag/1bag.pr.out
profile	/app/data/saxs_computation/ba/1bag/1bag.dat

ALPHA-AMYLASE FROM BACILLUS SUBTILIS COMPLEXED WITH MALTOPENTAOSE

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