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1au3

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

Method: X-RAY DIFFRACTION D_max: 56.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1au3
deposition_date	1997-09-10
title	CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE 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	17.49 Å
rg_electron	16.28 Å
i0	11118600.00
molecular_weight	24097.0 kDa
excluded_volume	29862 Å³
envelope_volume	33135 Å³
shell_volume	16758 Å³
envelope_diameter	56.1 Å
shell_rg	22.76 Å
envelope_rg	16.69 Å
shape_rg	16.25 Å
total_rg	17.42 Å
total_atoms	1692
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	56.8 Å
rg_real	17.38 Å
rg_real_error	0.24 Å
i0_real	1.1120e+07
i0_real_error	1.3650e+05
rg_reciprocal	17.40 Å
i0_reciprocal	11120000.0000
total_estimate	0.7393
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	22.0 Å
skewness	0.194
kurtosis	-0.358
angular_range	— – 0.4550 Å⁻¹
current_alpha	0.0000
highest_alpha	2838000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.841; Stabil: 1.000; Sysdev: 0.363; Positv: 1.000; Valcen: 1.000; Smooth: 0.997

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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	1742

APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNPTGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNKNNACGIANLASFPKM

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N
formula_weight	594.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	50

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6. Citations (1)

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length_a	38.840 Å
length_b	50.990 Å
length_c	103.580 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.500 Å
resolution_low	8.000 Å
r_factor	0.1930
r_work	0.1930
r_free	0.3530

fit	/app/data/saxs_computation/au/1au3/1au3.fit
pddf	/app/data/pr_computation/au/1au3/1au3.pr.out
profile	/app/data/saxs_computation/au/1au3/1au3.dat

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