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1e80

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133

Method: X-RAY DIFFRACTION D_max: 66.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e80
deposition_date	2000-09-15
title	Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133
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	20.53 Å
rg_electron	19.61 Å
i0	37720600.00
molecular_weight	32215.0 kDa
excluded_volume	31386 Å³
envelope_volume	49735 Å³
shell_volume	21167 Å³
envelope_diameter	66.6 Å
shell_rg	26.06 Å
envelope_rg	19.82 Å
shape_rg	19.55 Å
total_rg	20.34 Å
total_atoms	2446
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	66.2 Å
rg_real	20.46 Å
rg_real_error	0.36 Å
i0_real	3.7720e+07
i0_real_error	4.6350e+05
rg_reciprocal	20.47 Å
i0_reciprocal	37720000.0000
total_estimate	0.7192
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	25.0 Å
skewness	0.271
kurtosis	-0.381
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	7736000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.873; Stabil: 1.000; Sysdev: 0.242; Positv: 1.000; Valcen: 1.000; 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	2612

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Entity 2 non-polymer

description	;4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide ;
formula_weight	793.0 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	166

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6. Citations (1)

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length_a	54.210 Å
length_b	74.710 Å
length_c	46.160 Å
angle_alpha	90.00 °
angle_beta	109.46 °
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	0.1860
r_free	0.2210

fit	/app/data/saxs_computation/e8/1e80/1e80.fit
pddf	/app/data/pr_computation/e8/1e80/1e80.pr.out
profile	/app/data/saxs_computation/e8/1e80/1e80.dat

Endothiapepsin complex with renin inhibitor MERCK-KGAA-EMD56133

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)