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1e2s

Crystal structure of an Arylsulfatase A mutant C69A

Method: X-RAY DIFFRACTION D_max: 72.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e2s
deposition_date	2000-05-24
title	Crystal structure of an Arylsulfatase A mutant C69A
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	22.28 Å
rg_electron	21.24 Å
i0	43218600.00
molecular_weight	51112.0 kDa
excluded_volume	63866 Å³
envelope_volume	71426 Å³
shell_volume	27150 Å³
envelope_diameter	77.1 Å
shell_rg	29.05 Å
envelope_rg	21.50 Å
shape_rg	21.22 Å
total_rg	22.18 Å
total_atoms	3597
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	72.9 Å
rg_real	22.14 Å
rg_real_error	0.38 Å
i0_real	4.3220e+07
i0_real_error	5.4210e+05
rg_reciprocal	22.18 Å
i0_reciprocal	43220000.0000
total_estimate	0.8812
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.7 Å
skewness	0.153
kurtosis	-0.373
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	9468000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.821; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 1.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Arylsulfatase A
formula_weight	51926.8 kDa
ec_number	3.1.6.8
mutation	C69A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	P
atom_count	3773

RPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFTDFYVPVSLATPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGMAGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIPLLANLSVEAQPPWLPGLEARYMAFAHDLMADAQRQDRPFFLYYASHHTHYPQFSGQSFAERSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRCGKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLPTLAALAGAPLPNVTLDGFDLSPLLLGTGKSPRQSLFFYPSYPDEVRGVFAVRTGKYKAHFFTQGSAHSDTTADPACHASSSLTAHEPPLLYDLSKDPGENYNLLGGVAGATPEVLQALKQLQLLKAQLDAAVTFGPSQVARGEDPALQICCHPGCTPRPACCHCPDPHA

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 non-polymer

description	N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
formula_weight	235.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	166

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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	2.350 Å
resolution_low	40.000 Å
r_factor	0.1940
r_work	0.1910
r_free	0.2360

fit	/app/data/saxs_computation/e2/1e2s/1e2s.fit
pddf	/app/data/pr_computation/e2/1e2s/1e2s.pr.out
profile	/app/data/saxs_computation/e2/1e2s/1e2s.dat