;CRYSTAL STRUCTURES OF RECOMBINANT RAT CATHEPSIN B AND A CATHEPSIN B-INHIBITOR COMPLEX: IMPLICATIONS FOR STRUCTURE-BASED INHIBITOR DESIGN ;

Method: X-RAY DIFFRACTION D_max: 79.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cpj
deposition_date	1995-07-17
title	;CRYSTAL STRUCTURES OF RECOMBINANT RAT CATHEPSIN B AND A CATHEPSIN B-INHIBITOR COMPLEX: IMPLICATIONS FOR STRUCTURE-BASED INHIBITOR DESIGN ;
keywords	THIOL PROTEASE, 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	24.14 Å
rg_electron	23.14 Å
i0	55636800.00
molecular_weight	55105.0 kDa
excluded_volume	67508 Å³
envelope_volume	79416 Å³
shell_volume	28145 Å³
envelope_diameter	80.8 Å
shell_rg	30.67 Å
envelope_rg	23.27 Å
shape_rg	23.11 Å
total_rg	24.04 Å
total_atoms	3868
n_residues	506
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	79.9 Å
rg_real	24.06 Å
rg_real_error	0.39 Å
i0_real	5.5640e+07
i0_real_error	7.0080e+05
rg_reciprocal	24.08 Å
i0_reciprocal	55640000.0000
total_estimate	0.6813
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	28.7 Å
skewness	0.268
kurtosis	-0.384
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0001
highest_alpha	10970000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.851; Stabil: 1.000; Sysdev: 0.101; Positv: 1.000; Valcen: 0.997; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (2)

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6. Citations (2)

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length_a	47.090 Å
length_b	90.250 Å
length_c	62.100 Å
angle_alpha	90.00 °
angle_beta	97.29 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.200 Å
resolution_low	8.000 Å
r_factor	0.1750
r_work	0.1750
r_free	—

description	CATHEPSIN B
formula_weight	28441.6 kDa
ec_number	3.4.22.1
mutation	S115A
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	4058

;CRYSTAL STRUCTURES OF RECOMBINANT RAT CATHEPSIN B AND A CATHEPSIN B-INHIBITOR COMPLEX: IMPLICATIONS FOR STRUCTURE-BASED INHIBITOR DESIGN ;

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

5. Entities & Polymer Info (2)

Entity 1 polymer

Polymer

Source

Entity 2 water

6. Citations (2)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Rattus norvegicus
common_name	Norway rat
ncbi_taxonomy_id	10116
host_organism	Saccharomyces cerevisiae

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	190

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