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1au2

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 58.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1au2
deposition_date	1997-09-10
title	CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR
keywords	HYDROLASE, SULFHYDRYL PROTEINASE; 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	17.58 Å
rg_electron	16.41 Å
i0	11129200.00
molecular_weight	24043.0 kDa
excluded_volume	29739 Å³
envelope_volume	33436 Å³
shell_volume	16856 Å³
envelope_diameter	55.4 Å
shell_rg	22.74 Å
envelope_rg	16.72 Å
shape_rg	16.38 Å
total_rg	17.48 Å
total_atoms	1687
n_residues	215
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	58.7 Å
rg_real	17.47 Å
rg_real_error	0.33 Å
i0_real	1.1130e+07
i0_real_error	1.2490e+05
rg_reciprocal	17.48 Å
i0_reciprocal	11130000.0000
total_estimate	0.7991
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.7 Å
skewness	0.176
kurtosis	-0.382
angular_range	— – 0.4550 Å⁻¹
current_alpha	0.0000
highest_alpha	3102000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.795; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	CATHEPSIN K
formula_weight	23523.5 kDa
ec_number	3.4.22.38
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1749

APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL
formula_weight	540.6 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	62

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6. Citations (1)

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length_a	58.240 Å
length_b	58.240 Å
length_c	131.700 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	2.600 Å
resolution_low	8.000 Å
r_factor	0.2400
r_work	0.2400
r_free	0.3330

fit	/app/data/saxs_computation/au/1au2/1au2.fit
pddf	/app/data/pr_computation/au/1au2/1au2.pr.out
profile	/app/data/saxs_computation/au/1au2/1au2.dat

CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR

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