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1ac8

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE)

Method: X-RAY DIFFRACTION D_max: 61.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ac8
deposition_date	1997-02-14
title	VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE)
keywords	OXIDOREDUCTASE, PEROXIDASE, TRANSIT PEPTIDE; OXIDOREDUCTASE
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	19.53 Å
rg_electron	18.45 Å
i0	19509800.00
molecular_weight	33757.0 kDa
excluded_volume	42160 Å³
envelope_volume	47072 Å³
shell_volume	20835 Å³
envelope_diameter	66.0 Å
shell_rg	25.24 Å
envelope_rg	18.74 Å
shape_rg	18.43 Å
total_rg	19.43 Å
total_atoms	2892
n_residues	291
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	61.6 Å
rg_real	19.38 Å
rg_real_error	0.34 Å
i0_real	1.9510e+07
i0_real_error	2.2590e+05
rg_reciprocal	19.41 Å
i0_reciprocal	19510000.0000
total_estimate	0.8121
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.2 Å
skewness	0.138
kurtosis	-0.386
angular_range	— – 0.4050 Å⁻¹
current_alpha	0.0000
highest_alpha	5695000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.856; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CYTOCHROME C PEROXIDASE
formula_weight	33459.2 kDa
ec_number	1.11.1.5
mutation	W191G
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2992

MKTLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL

Source

organism	Saccharomyces cerevisiae
common_name	;baker's yeast ;
ncbi_taxonomy_id	4932
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	3,4,5-TRIMETHYL-1,3-THIAZOLE
formula_weight	128.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	100

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6. Citations (3)

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length_a	108.000 Å
length_b	77.300 Å
length_c	51.800 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	2.100 Å
resolution_low	7.000 Å
r_factor	—
r_work	—
r_free	—

fit	/app/data/saxs_computation/ac/1ac8/1ac8.fit
pddf	/app/data/pr_computation/ac/1ac8/1ac8.pr.out
profile	/app/data/saxs_computation/ac/1ac8/1ac8.dat

VARIATION IN THE STRENGTH OF A CH TO O HYDROGEN BOND IN AN ARTIFICIAL PROTEIN CAVITY (3,4,5-TRIMETHYLTHIAZOLE)

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