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9rg6

Crystal structure of Endothiapepsin in complex with follow-up compound EOS97152 from ECBL

Method: X-RAY DIFFRACTION D_max: 64.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9rg6
deposition_date	2025-06-05
title	Crystal structure of Endothiapepsin in complex with follow-up compound EOS97152 from ECBL
keywords	crystallographic fragment screening, Endothiapepsin, ECBL-96 fragment library, HYDROLASE; HYDROLASE
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	20.46 Å
rg_electron	19.33 Å
i0	19374500.00
molecular_weight	33801.0 kDa
excluded_volume	42227 Å³
envelope_volume	47295 Å³
shell_volume	20481 Å³
envelope_diameter	66.0 Å
shell_rg	25.64 Å
envelope_rg	19.50 Å
shape_rg	19.31 Å
total_rg	20.22 Å
total_atoms	4629
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	64.4 Å
rg_real	20.38 Å
rg_real_error	0.29 Å
i0_real	1.9370e+07
i0_real_error	2.3090e+05
rg_reciprocal	20.39 Å
i0_reciprocal	19370000.0000
total_estimate	0.8982
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.243
kurtosis	-0.389
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	4140000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.900; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; 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	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5122

STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK

Entity 2 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	~{N}-[3-(aminomethyl)phenyl]-4-fluoranyl-benzamide
formula_weight	244.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	315

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6. Citations (1)

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length_a	45.330 Å
length_b	72.760 Å
length_c	52.610 Å
angle_alpha	90.00 °
angle_beta	109.33 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.070 Å
resolution_low	22.250 Å
r_factor	0.1554
r_work	0.1551
r_free	0.1760

fit	/app/data/saxs_computation/rg/9rg6/9rg6.fit
pddf	/app/data/pr_computation/rg/9rg6/9rg6.pr.out
profile	/app/data/saxs_computation/rg/9rg6/9rg6.dat

Crystal structure of Endothiapepsin in complex with follow-up compound EOS97152 from ECBL

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