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1aqu

ESTROGEN SULFOTRANSFERASE WITH BOUND INACTIVE COFACTOR PAP AND 17-BETA ESTRADIOL

Method: X-RAY DIFFRACTION D_max: 91.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aqu
deposition_date	1997-08-01
title	ESTROGEN SULFOTRANSFERASE WITH BOUND INACTIVE COFACTOR PAP AND 17-BETA ESTRADIOL
keywords	TRANSFERASE, PAP, SULFOTRANSFERASE, SULFONATION, ESTROGEN, 17-BETA ESTRADIOL, STEROID-BINDING; TRANSFERASE
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	28.56 Å
rg_electron	27.82 Å
i0	73924600.00
molecular_weight	69189.0 kDa
excluded_volume	87198 Å³
envelope_volume	105880 Å³
shell_volume	32110 Å³
envelope_diameter	94.1 Å
shell_rg	34.68 Å
envelope_rg	27.92 Å
shape_rg	27.81 Å
total_rg	28.54 Å
total_atoms	4864
n_residues	561
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	91.3 Å
rg_real	28.63 Å
rg_real_error	0.48 Å
i0_real	7.3920e+07
i0_real_error	1.1260e+06
rg_reciprocal	28.61 Å
i0_reciprocal	73920000.0000
total_estimate	0.8849
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.4 Å
skewness	0.396
kurtosis	-0.478
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	30030000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.875; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.972; Smooth: 0.901

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ESTROGEN SULFOTRANSFERASE
formula_weight	35784.3 kDa
ec_number	2.8.2.4
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5143

GSMETSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Escherichia coli

Entity 2 non-polymer

description	ADENOSINE-3'-5'-DIPHOSPHATE
formula_weight	427.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ESTRADIOL
formula_weight	272.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	279

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6. Citations (1)

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length_a	97.380 Å
length_b	80.390 Å
length_c	80.950 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.600 Å
resolution_low	50.000 Å
r_factor	0.2180
r_work	0.2180
r_free	0.2510

fit	/app/data/saxs_computation/aq/1aqu/1aqu.fit
pddf	/app/data/pr_computation/aq/1aqu/1aqu.pr.out
profile	/app/data/saxs_computation/aq/1aqu/1aqu.dat

ESTROGEN SULFOTRANSFERASE WITH BOUND INACTIVE COFACTOR PAP AND 17-BETA ESTRADIOL

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