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1epr

ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-135,040

Method: X-RAY DIFFRACTION D_max: 66.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1epr
deposition_date	1994-07-27
title	ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-135,040
keywords	HYDROLASE-HYDROLASE INHIBITOR COMPLEX, ACID PROTEINASE; 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	20.37 Å
rg_electron	19.46 Å
i0	37706200.00
molecular_weight	32215.0 kDa
excluded_volume	31361 Å³
envelope_volume	48679 Å³
shell_volume	20901 Å³
envelope_diameter	65.7 Å
shell_rg	26.02 Å
envelope_rg	19.68 Å
shape_rg	19.42 Å
total_rg	20.18 Å
total_atoms	2443
n_residues	329
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	66.0 Å
rg_real	20.30 Å
rg_real_error	0.37 Å
i0_real	3.7710e+07
i0_real_error	4.6220e+05
rg_reciprocal	20.31 Å
i0_reciprocal	37710000.0000
total_estimate	0.8883
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.5 Å
skewness	0.279
kurtosis	-0.374
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	7317000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.952

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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	2789

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Source

organism	Cryphonectria parasitica
common_name	chestnut blight fungus
ncbi_taxonomy_id	5116

Entity 2 non-polymer

description	;N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide ;
formula_weight	784.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	346

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6. Citations (2)

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length_a	43.090 Å
length_b	75.770 Å
length_c	43.010 Å
angle_alpha	90.00 °
angle_beta	97.00 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.300 Å
resolution_low	12.000 Å
r_factor	0.1810
r_work	—
r_free	—

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