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1e6x

MYROSINASE FROM SINAPIS ALBA with a bound transition state analogue,D-glucono-1,5-lactone

Method: X-RAY DIFFRACTION D_max: 69.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e6x
deposition_date	2000-08-23
title	MYROSINASE FROM SINAPIS ALBA with a bound transition state analogue,D-glucono-1,5-lactone
keywords	FAMILY 1 GLYCOSYL HYDROLASE, GLUCOSINOLATE, TIM BARREL, HYDROLASE; 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	64462900.00
molecular_weight	61645.0 kDa
excluded_volume	76337 Å³
envelope_volume	87146 Å³
shell_volume	30908 Å³
envelope_diameter	78.5 Å
shell_rg	30.68 Å
envelope_rg	22.75 Å
shape_rg	22.19 Å
total_rg	23.37 Å
total_atoms	4332
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	69.8 Å
rg_real	23.45 Å
rg_real_error	0.11 Å
i0_real	6.2090e+07
i0_real_error	6.1040e+05
rg_reciprocal	23.55 Å
i0_reciprocal	64460000.0000
total_estimate	0.7038
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	30.5 Å
skewness	0.109
kurtosis	-0.409
angular_range	— – 0.3350 Å⁻¹
current_alpha	8.1210
highest_alpha	12860000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.941; Stabil: 0.914; Sysdev: 0.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.630

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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	5203

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)]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	1026.9 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	D-glucono-1,5-lactone
formula_weight	178.1 kDa
src_method	man
entity_count	1

Entity 7 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 8 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	8

Entity 9 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	4

Entity 10 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	804

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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	1.600 Å
resolution_low	10.000 Å
r_factor	—
r_work	0.1380
r_free	0.1780

fit	/app/data/saxs_computation/e6/1e6x/1e6x.fit
pddf	/app/data/pr_computation/e6/1e6x/1e6x.pr.out
profile	/app/data/saxs_computation/e6/1e6x/1e6x.dat