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1ent

X-RAY ANALYSES OF ASPARTIC PROTEINASES. THE THREE-DIMENSIONAL STRUCTURE AT 2.1 ANGSTROMS RESOLUTION OF ENDOTHIAPEPSIN

Method: X-RAY DIFFRACTION D_max: 67.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ent
deposition_date	1992-03-11
title	X-RAY ANALYSES OF ASPARTIC PROTEINASES. THE THREE-DIMENSIONAL STRUCTURE AT 2.1 ANGSTROMS RESOLUTION OF ENDOTHIAPEPSIN
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	20.47 Å
rg_electron	19.54 Å
i0	38287900.00
molecular_weight	32290.0 kDa
excluded_volume	31355 Å³
envelope_volume	48950 Å³
shell_volume	20936 Å³
envelope_diameter	67.8 Å
shell_rg	26.09 Å
envelope_rg	19.76 Å
shape_rg	19.48 Å
total_rg	20.29 Å
total_atoms	2445
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	67.0 Å
rg_real	20.41 Å
rg_real_error	0.40 Å
i0_real	3.8290e+07
i0_real_error	4.9360e+05
rg_reciprocal	20.42 Å
i0_reciprocal	38290000.0000
total_estimate	0.8874
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.276
kurtosis	-0.376
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	7068000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.852; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.976

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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	2709

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Source

organism	Cryphonectria parasitica
common_name	chestnut blight fungus
ncbi_taxonomy_id	5116

Entity 2 non-polymer

description	;N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3-methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide ;
formula_weight	663.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	264

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6. Citations (2)

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length_a	43.000 Å
length_b	75.700 Å
length_c	42.900 Å
angle_alpha	90.00 °
angle_beta	97.10 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.900 Å
resolution_low	— Å
r_factor	0.1700
r_work	—
r_free	—

fit	/app/data/saxs_computation/en/1ent/1ent.fit
pddf	/app/data/pr_computation/en/1ent/1ent.pr.out
profile	/app/data/saxs_computation/en/1ent/1ent.dat