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1evq

THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS

Method: X-RAY DIFFRACTION D_max: 59.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1evq
deposition_date	2000-04-20
title	THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS
keywords	alpha/beta hydrolase fold, 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	19.55 Å
rg_electron	18.26 Å
i0	19899500.00
molecular_weight	34597.0 kDa
excluded_volume	43438 Å³
envelope_volume	48603 Å³
shell_volume	21501 Å³
envelope_diameter	62.5 Å
shell_rg	25.36 Å
envelope_rg	18.50 Å
shape_rg	18.25 Å
total_rg	19.23 Å
total_atoms	2434
n_residues	304
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	59.7 Å
rg_real	19.39 Å
rg_real_error	0.28 Å
i0_real	1.9900e+07
i0_real_error	2.4700e+05
rg_reciprocal	19.41 Å
i0_reciprocal	19900000.0000
total_estimate	0.8214
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.2 Å
skewness	0.098
kurtosis	-0.451
angular_range	— – 0.4050 Å⁻¹
current_alpha	0.0000
highest_alpha	5927000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.900; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	SERINE HYDROLASE
formula_weight	34526.6 kDa
ec_number	3.1.1.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2523

MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA

Source

organism	Alicyclobacillus acidocaldarius
ncbi_taxonomy_id	405212
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
formula_weight	238.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
formula_weight	122.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	78

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6. Citations (3)

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length_a	79.105 Å
length_b	79.105 Å
length_c	107.290 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	2.600 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.2160
r_free	0.2650

fit	/app/data/saxs_computation/ev/1evq/1evq.fit
pddf	/app/data/pr_computation/ev/1evq/1evq.pr.out
profile	/app/data/saxs_computation/ev/1evq/1evq.dat

THE CRYSTAL STRUCTURE OF THE THERMOPHILIC CARBOXYLESTERASE EST2 FROM ALICYCLOBACILLUS ACIDOCALDARIUS

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