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1esa

DIRECT STRUCTURE OBSERVATION OF AN ACYL-ENZYME INTERMEDIATE IN THE HYDROLYSIS OF AN ESTER SUBSTRATE BY ELASTASE

Method: X-RAY DIFFRACTION D_max: 56.1 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esa
deposition_date	1994-02-04
title	DIRECT STRUCTURE OBSERVATION OF AN ACYL-ENZYME INTERMEDIATE IN THE HYDROLYSIS OF AN ESTER SUBSTRATE BY ELASTASE
keywords	HYDROLASE(SERINE PROTEINASE); HYDROLASE(SERINE PROTEINASE)
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	17.90 Å
rg_electron	16.63 Å
i0	13432100.00
molecular_weight	26143.0 kDa
excluded_volume	32164 Å³
envelope_volume	36497 Å³
shell_volume	17896 Å³
envelope_diameter	54.6 Å
shell_rg	23.29 Å
envelope_rg	16.93 Å
shape_rg	16.62 Å
total_rg	17.64 Å
total_atoms	1833
n_residues	240
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	56.1 Å
rg_real	17.75 Å
rg_real_error	0.24 Å
i0_real	1.3430e+07
i0_real_error	1.4620e+05
rg_reciprocal	17.77 Å
i0_reciprocal	13430000.0000
total_estimate	0.7420
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	22.7 Å
skewness	0.110
kurtosis	-0.452
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	3545000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 1.000; Sysdev: 0.346; Positv: 1.000; Valcen: 0.980; Smooth: 0.988

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PORCINE PANCREATIC ELASTASE
formula_weight	25928.0 kDa
ec_number	3.4.21.36
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1967

VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Source

organism	Sus scrofa
common_name	pig
ncbi_taxonomy_id	9823

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	134

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6. Citations (2)

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length_a	51.370 Å
length_b	58.210 Å
length_c	74.830 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.650 Å
resolution_low	10.000 Å
r_factor	0.1900
r_work	—
r_free	—

fit	/app/data/saxs_computation/es/1esa/1esa.fit
pddf	/app/data/pr_computation/es/1esa/1esa.pr.out
profile	/app/data/saxs_computation/es/1esa/1esa.dat