BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA

Method: SOLUTION NMR D_max: 39.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dxa
deposition_date	1995-09-01
title	BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA
keywords	DOUBLE HELIX, BENZO[A]PYRENE DIOL EPOXIDE ADDUCT, DUPLEX DNA, NON-WATSON-CRICK BASE PAIR, DNA; DNA
method	SOLUTION NMR

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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	12.27 Å
rg_electron	11.40 Å
i0	1689520.00
molecular_weight	5782.0 kDa
excluded_volume	5721 Å³
envelope_volume	7298 Å³
shell_volume	6100 Å³
envelope_diameter	36.9 Å
shell_rg	15.67 Å
envelope_rg	11.54 Å
shape_rg	11.21 Å
total_rg	12.44 Å
total_atoms	606
n_residues	18
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	39.0 Å
rg_real	12.26 Å
rg_real_error	0.32 Å
i0_real	1.6900e+06
i0_real_error	1.7880e+04
rg_reciprocal	12.26 Å
i0_reciprocal	1690000.0000
total_estimate	0.9091
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	12.8 Å
skewness	0.228
kurtosis	-0.517
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	80840.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.952; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.989

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (1)

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length_a	1.000 Å
length_b	1.000 Å
length_c	1.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	—

description	;DNA (5'-D(GPGPTPCPAPCPGPAP*G)-3') ;
formula_weight	2780.8 kDa
src_method	syn
entity_count	1

type	polydeoxyribonucleotide
strand_id	A
atom_count	606

description	;DNA (5'-D(CPTPCPGPGPGPAPCP*C)-3') ;
formula_weight	2716.8 kDa
src_method	syn
entity_count	1

BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 non-polymer

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

description	1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
formula_weight	304.3 kDa
src_method	syn
entity_count	1

fit	/app/data/saxs_computation/dx/1dxa/1dxa.fit
pddf	/app/data/pr_computation/dx/1dxa/1dxa.pr.out
profile	/app/data/saxs_computation/dx/1dxa/1dxa.dat