← Back to search

1bug

CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES)-INHIBITOR COMPLEX WITH PHENYLTHIOUREA (PTU)

Method: X-RAY DIFFRACTION D_max: 96.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	1bug
deposition_date	1998-09-03
title	CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES)-INHIBITOR COMPLEX WITH PHENYLTHIOUREA (PTU)
keywords	CATECHOL OXIDASE, DICOPPER ENZYME, IPOMOEA BATATAS, OXIDOREDUCTASE; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	30.64 Å
rg_electron	30.01 Å
i0	93754200.00
molecular_weight	76064.0 kDa
excluded_volume	94531 Å³
envelope_volume	111410 Å³
shell_volume	31400 Å³
envelope_diameter	98.5 Å
shell_rg	36.58 Å
envelope_rg	29.86 Å
shape_rg	30.02 Å
total_rg	30.54 Å
total_atoms	5356
n_residues	672
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

▼

3. P(r) Analysis (GNOM)

dmax	96.5 Å
rg_real	30.74 Å
rg_real_error	0.63 Å
i0_real	9.3750e+07
i0_real_error	1.5010e+06
rg_reciprocal	30.70 Å
i0_reciprocal	93750000.0000
total_estimate	0.8689
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	27.8 Å
skewness	0.328
kurtosis	-0.767
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	34210000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.836; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.889; Smooth: 0.895

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (CATECHOL OXIDASE)
formula_weight	38814.6 kDa
ec_number	1.10.3.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5537

APIQAPEISKCVVPPADLPPGAVVDNCCPPVASNIVDYKLPAVTTMKVRPAAHTMDKDAIAKFAKAVELMKALPADDPRNFYQQALVHCAYCNGGYDQVNFPDQEIQVHNSWLFFPFHRWYLYFYERILGKLIGDPSFGLPFWNWDNPGGMVLPDFLNDSTSSLYDSNRNQSHLPPVVVDLGYNGADTDVTDQQRITDNLALMYKQMVTNAGTAELFLGKAYRAGDAPSPGAGSIETSPHIPIHRWVGDPRNTNNEDMGNFYSAGRDIAFYCHHSNVDRMWTIWQQLAGKPRKRDYTDSDWLNATFLFYDENGQAVKVRIGDSLDNQKMGYKYAKTPLPWLDSKP

Entity 2 non-polymer

description	COPPER (II) ION
formula_weight	63.5 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	N-PHENYLTHIOUREA
formula_weight	152.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	181

▶

6. Citations (1)

▶

length_a	45.820 Å
length_b	164.750 Å
length_c	52.160 Å
angle_alpha	90.00 °
angle_beta	97.50 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.700 Å
resolution_low	8.000 Å
r_factor	0.1810
r_work	0.1810
r_free	0.2730

fit	/app/data/saxs_computation/bu/1bug/1bug.fit
pddf	/app/data/pr_computation/bu/1bug/1bug.pr.out
profile	/app/data/saxs_computation/bu/1bug/1bug.dat

CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES)-INHIBITOR COMPLEX WITH PHENYLTHIOUREA (PTU)

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