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1e3c

Crystal structure of an Arylsulfatase A mutant C69S soaked in synthetic substrate

Method: X-RAY DIFFRACTION D_max: 73.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e3c
deposition_date	2000-06-13
title	Crystal structure of an Arylsulfatase A mutant C69S soaked in synthetic substrate
keywords	HYDROLASE, CEREBROSIDE-3-SULFATE HYDROLYSIS, LYSOSOMAL ENZYME, FORMYLGLYCINE; 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	22.38 Å
rg_electron	21.30 Å
i0	43662100.00
molecular_weight	51302.0 kDa
excluded_volume	64074 Å³
envelope_volume	71491 Å³
shell_volume	27128 Å³
envelope_diameter	77.0 Å
shell_rg	28.99 Å
envelope_rg	21.56 Å
shape_rg	21.28 Å
total_rg	22.24 Å
total_atoms	3611
n_residues	481
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	73.3 Å
rg_real	22.25 Å
rg_real_error	0.37 Å
i0_real	4.3660e+07
i0_real_error	5.5880e+05
rg_reciprocal	22.28 Å
i0_reciprocal	43660000.0000
total_estimate	0.8809
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	28.9 Å
skewness	0.147
kurtosis	-0.378
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	9956000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.819; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Arylsulfatase A
formula_weight	51943.7 kDa
ec_number	3.1.6.8
mutation	C69S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	P
atom_count	3784

RPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFTDFYVPVSLSTPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGMAGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIPLLANLSVEAQPPWLPGLEARYMAFAHDLMADAQREDRPFFLYYASHHTHYPQFSGQSFAERSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRCGKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLPTLAALAGAPLPNVTLDGFDLSPLLLGTGKSPRQSLFFYPSYPDEVRGVFAVRTGKYKAHFFTQGSAHSDTTADPACHASSSLTAHEPPLLYDLSKDPGENYNLLGGVAGATPEVLQALKQLQLLKAQLDAAVTFGPSQVARGEDPALQICCHPGCTPRPACCHCPDPHA

Source

organism	Homo sapiens
common_name	Human
ncbi_taxonomy_id	9606
host_organism	Mus musculus

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 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	173

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6. Citations (1)

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length_a	131.800 Å
length_b	131.800 Å
length_c	192.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 4 2 2
int_tables_number	97
crystal_system	—

resolution	2.650 Å
resolution_low	40.000 Å
r_factor	0.1740
r_work	0.1730
r_free	0.2430

fit	/app/data/saxs_computation/e3/1e3c/1e3c.fit
pddf	/app/data/pr_computation/e3/1e3c/1e3c.pr.out
profile	/app/data/saxs_computation/e3/1e3c/1e3c.dat

Crystal structure of an Arylsulfatase A mutant C69S soaked in synthetic substrate

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