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1e6q

MYROSINASE FROM SINAPIS ALBA with the bound transition state analogue gluco-tetrazole

Method: X-RAY DIFFRACTION D_max: 71.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e6q
deposition_date	2000-08-22
title	MYROSINASE FROM SINAPIS ALBA with the bound transition state analogue gluco-tetrazole
keywords	HYDROLASE, FAMILY 1 GLYCOSYL HYDROLASE, GLUCOSINOLATE, TIM BARREL, D-GLUCONO-1, 5-LACTONE, TRANSITION STATE; HYDROLASE
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	23.69 Å
rg_electron	22.27 Å
i0	64655700.00
molecular_weight	61736.0 kDa
excluded_volume	76472 Å³
envelope_volume	87038 Å³
shell_volume	30871 Å³
envelope_diameter	78.5 Å
shell_rg	30.66 Å
envelope_rg	22.78 Å
shape_rg	22.18 Å
total_rg	23.39 Å
total_atoms	4340
n_residues	499
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	71.6 Å
rg_real	23.55 Å
rg_real_error	0.11 Å
i0_real	6.2560e+07
i0_real_error	6.2450e+05
rg_reciprocal	23.56 Å
i0_reciprocal	64660000.0000
total_estimate	0.7009
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	30.2 Å
skewness	0.140
kurtosis	-0.345
angular_range	— – 0.3350 Å⁻¹
current_alpha	7.5690
highest_alpha	12460000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.917; Stabil: 0.921; Sysdev: 0.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.643

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4. Crystallography & Experiment

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5. Entities & Polymer Info (10)

Entity 1 polymer

description	MYROSINASE MA1
formula_weight	57078.3 kDa
ec_number	3.2.3.1
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	M
atom_count	5195

DEEITCQENLPFTCGNTDALNSSSFSSDFIFGVASSAYQIEGTIGRGLNIWDGFTHRYPNKSGPDHGNGDTTCDSFSYWQKDIDVLDELNATGYRFSIAWSRIIPRGKRSRGVNEKGIDYYHGLISGLIKKGITPFVTLFHWDLPQTLQDEYEGFLDPQIIDDFKDYADLCFEEFGDSVKYWLTINQLYSVPTRGYGSALDAPGRCSPTVDPSCYAGNSSTEPYIVAHHQLLAHAKVVDLYRKNYTHQGGKIGPTMITRWFLPYNDTDRHSIAATERMKEFFLGWFMGPLTNGTYPQIMIDTVGERLPSFSPEESNLVKGSYDFLGLNYYFTQYAQPSPNPVNSTNHTAMMDAGAKLTYINASGHYIGPLFEKDKADSTDNIYYYPKGIYSVMDYFKNKYYNPLIYVTENGISTPGDENRNQSMLDYTRIDYLCSHLCFLNKVIKEKDVNVKGYLAWALGDNYEFNKGFTVRFGLSYIDWNNVTDRDLKKSGQWYQSFISP

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	man
entity_count	1

Entity 3 branched

description	;beta-D-xylopyranose-(1-2)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
formula_weight	864.8 kDa
src_method	man
entity_count	1

Entity 4 branched

description	;beta-D-xylopyranose-(1-2)-[alpha-D-mannopyranose-(1-3)][alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose ;
formula_weight	1189.1 kDa
src_method	man
entity_count	1

Entity 5 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	6

Entity 6 non-polymer

description	NOJIRIMYCINE TETRAZOLE
formula_weight	202.2 kDa
src_method	syn
entity_count	1

Entity 7 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 8 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	7

Entity 9 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 10 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	788

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6. Citations (2)

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length_a	135.300 Å
length_b	137.200 Å
length_c	80.600 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.350 Å
resolution_low	10.000 Å
r_factor	—
r_work	0.1190
r_free	0.1460

fit	/app/data/saxs_computation/e6/1e6q/1e6q.fit
pddf	/app/data/pr_computation/e6/1e6q/1e6q.pr.out
profile	/app/data/saxs_computation/e6/1e6q/1e6q.dat