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1e81

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD61395

Method: X-RAY DIFFRACTION D_max: 64.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e81
deposition_date	2000-09-15
title	Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD61395
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	20.44 Å
rg_electron	19.33 Å
i0	19897200.00
molecular_weight	34443.0 kDa
excluded_volume	43172 Å³
envelope_volume	48209 Å³
shell_volume	20753 Å³
envelope_diameter	65.9 Å
shell_rg	25.85 Å
envelope_rg	19.62 Å
shape_rg	19.27 Å
total_rg	20.38 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	64.5 Å
rg_real	20.36 Å
rg_real_error	0.29 Å
i0_real	1.9900e+07
i0_real_error	2.3300e+05
rg_reciprocal	20.38 Å
i0_reciprocal	19900000.0000
total_estimate	0.8976
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.249
kurtosis	-0.387
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	4223000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.898; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.974

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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	2583

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Entity 2 non-polymer

description	;(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)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	148

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6. Citations (1)

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length_a	53.470 Å
length_b	73.580 Å
length_c	45.340 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	0.1940
r_free	0.2340

fit	/app/data/saxs_computation/e8/1e81/1e81.fit
pddf	/app/data/pr_computation/e8/1e81/1e81.pr.out
profile	/app/data/saxs_computation/e8/1e81/1e81.dat

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD61395

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)