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1cp3

CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC

Method: X-RAY DIFFRACTION D_max: 71.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cp3
deposition_date	1996-12-12
title	CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC
keywords	HYDROLASE-HYDROLASE INHIBITOR COMPLEX, APOPTOSIS, interleukin-1beta-converting enzyme, CYSTEINE-PROTEASE; 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	23.24 Å
rg_electron	21.99 Å
i0	49165600.00
molecular_weight	54514.0 kDa
excluded_volume	68102 Å³
envelope_volume	76555 Å³
shell_volume	28048 Å³
envelope_diameter	72.4 Å
shell_rg	29.66 Å
envelope_rg	22.12 Å
shape_rg	22.00 Å
total_rg	22.80 Å
total_atoms	3828
n_residues	472
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	71.0 Å
rg_real	23.07 Å
rg_real_error	0.46 Å
i0_real	4.9170e+07
i0_real_error	6.9830e+05
rg_reciprocal	23.11 Å
i0_reciprocal	49170000.0000
total_estimate	0.9059
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	30.6 Å
skewness	0.074
kurtosis	-0.577
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	8211000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.932; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	APOPAIN
formula_weight	31637.9 kDa
ec_number	3.4.22.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4174

MENTENSVDSKSIKNLEPKIIHGSESMDSGISLDNSYKMDYPEMGLCIIINNKNFHKSTGMTSRSGTDVDAANLRETFRNLKYEVRNKNDLTREEIVELMRDVSKEDHSKRSSFVCVLLSHGEEGIIFGTNGPVDLKKITNFFRGDRCRSLTGKPKLFIIQACRGTELDCGIETDSGVDDDMACHKIPVDADFLYAYSTAPGYYSWRNSKDGSWFIQSLCAMLKQYADKLEFMHILTRVNRKVATEFESFSFDATFHAKKQIPCIVSMLTKELYFYH

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 polymer

description	ACETYL-ASP-VAL-ALA-ASP-FLUOROMETHYLKETONE
formula_weight	460.5 kDa
src_method	syn
entity_count	2

Polymer

type	polypeptide(L)
strand_id	C,D

XDVADX

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	346

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6. Citations (1)

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length_a	50.900 Å
length_b	69.100 Å
length_c	93.800 Å
angle_alpha	90.00 °
angle_beta	101.20 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.300 Å
resolution_low	8.000 Å
r_factor	0.1880
r_work	0.1880
r_free	0.2840

fit	/app/data/saxs_computation/cp/1cp3/1cp3.fit
pddf	/app/data/pr_computation/cp/1cp3/1cp3.pr.out
profile	/app/data/saxs_computation/cp/1cp3/1cp3.dat

CRYSTAL STRUCTURE OF THE COMPLEX OF APOPAIN WITH THE TETRAPEPTIDE INHIBITOR ACE-DVAD-FMC

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

Source

Entity 2 polymer

Polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)