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1epn

A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA

Method: X-RAY DIFFRACTION D_max: 67.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1epn
deposition_date	1994-07-27
title	A STRUCTURAL COMPARISON OF 21 INHIBITOR COMPLEXES OF THE ASPARTIC PROTEINASE FROM ENDOTHIA PARASITICA
keywords	ACID PROTEINASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
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	20.79 Å
rg_electron	19.60 Å
i0	20820600.00
molecular_weight	34696.0 kDa
excluded_volume	43295 Å³
envelope_volume	49102 Å³
shell_volume	20952 Å³
envelope_diameter	68.1 Å
shell_rg	26.17 Å
envelope_rg	19.82 Å
shape_rg	19.53 Å
total_rg	20.69 Å
total_atoms	2447
n_residues	330
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	67.1 Å
rg_real	20.71 Å
rg_real_error	0.41 Å
i0_real	2.0820e+07
i0_real_error	2.8640e+05
rg_reciprocal	20.73 Å
i0_reciprocal	20820000.0000
total_estimate	0.8930
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.3 Å
skewness	0.241
kurtosis	-0.398
angular_range	— – 0.3800 Å⁻¹
current_alpha	0.0000
highest_alpha	4204000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.870; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ENDOTHIAPEPSIN
formula_weight	33813.9 kDa
ec_number	3.4.23.22
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	E
atom_count	2731

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Source

organism	Cryphonectria parasitica
common_name	chestnut blight fungus
ncbi_taxonomy_id	5116

Entity 2 non-polymer

description	;N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide ;
formula_weight	620.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	281

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6. Citations (2)

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length_a	43.110 Å
length_b	76.080 Å
length_c	42.990 Å
angle_alpha	90.00 °
angle_beta	96.80 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.600 Å
resolution_low	20.000 Å
r_factor	0.1700
r_work	—
r_free	—

fit	/app/data/saxs_computation/ep/1epn/1epn.fit
pddf	/app/data/pr_computation/ep/1epn/1epn.pr.out
profile	/app/data/saxs_computation/ep/1epn/1epn.dat