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1e82

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601

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	1e82
deposition_date	2000-09-15
title	Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601
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	20.64 Å
rg_electron	19.52 Å
i0	19943300.00
molecular_weight	34443.0 kDa
excluded_volume	43172 Å³
envelope_volume	49064 Å³
shell_volume	20974 Å³
envelope_diameter	66.2 Å
shell_rg	26.07 Å
envelope_rg	19.75 Å
shape_rg	19.46 Å
total_rg	20.58 Å
total_atoms	2435
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	66.0 Å
rg_real	20.56 Å
rg_real_error	0.34 Å
i0_real	1.9940e+07
i0_real_error	2.6860e+05
rg_reciprocal	20.57 Å
i0_reciprocal	19940000.0000
total_estimate	0.8957
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.247
kurtosis	-0.387
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	4408000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.881; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.999

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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	3.4.23.23
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	E
atom_count	2567

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Entity 2 non-polymer

description	;(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate ;
formula_weight	655.8 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	132

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6. Citations (1)

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length_a	53.870 Å
length_b	74.120 Å
length_c	45.840 Å
angle_alpha	90.00 °
angle_beta	110.14 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.050 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.1810
r_free	0.2370

fit	/app/data/saxs_computation/e8/1e82/1e82.fit
pddf	/app/data/pr_computation/e8/1e82/1e82.pr.out
profile	/app/data/saxs_computation/e8/1e82/1e82.dat

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD59601

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 non-polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)