SOLUTION CONFORMATION OF THE (+)TRANS-ANTI-BENZO[G]CHRYSENE-DA ADDUCT OPPOSITE DT IN A DNA DUPLEX

Method: SOLUTION NMR D_max: 38.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cr3
deposition_date	1999-08-12
title	SOLUTION CONFORMATION OF THE (+)TRANS-ANTI-BENZO[G]CHRYSENE-DA ADDUCT OPPOSITE DT IN A DNA DUPLEX
keywords	DNA DUPLEX, BENZO[G]CHRYSENE ADDUCT, CARCINOGEN ADDUCT, 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	14.33 Å
rg_electron	14.14 Å
i0	90205500.00
molecular_weight	49154.0 kDa
excluded_volume	48894 Å³
envelope_volume	15175 Å³
shell_volume	9154 Å³
envelope_diameter	56.6 Å
shell_rg	19.79 Å
envelope_rg	15.88 Å
shape_rg	14.01 Å
total_rg	14.55 Å
total_atoms	5159
n_residues	154
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	38.6 Å
rg_real	13.71 Å
rg_real_error	0.06 Å
i0_real	8.6480e+07
i0_real_error	6.9270e+05
rg_reciprocal	14.45 Å
i0_reciprocal	90210000.0000
total_estimate	0.6792
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	14.7 Å
skewness	0.359
kurtosis	-0.531
angular_range	— – 0.5000 Å⁻¹
current_alpha	5.9120
highest_alpha	75390.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.984; Stabil: 0.975; Sysdev: 0.000; Positv: 1.000; Valcen: 0.953; Smooth: 0.000

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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(CPTPCPTPCPAPCPTPTPCP*C)-3') ;
formula_weight	3220.1 kDa
src_method	syn
entity_count	1

type	polydeoxyribonucleotide
strand_id	A
atom_count	5159

description	;DNA (5'-D(GPGPAPAPGPTPGPAPGPAP*G)-3') ;
formula_weight	3487.3 kDa
src_method	syn
entity_count	1

SOLUTION CONFORMATION OF THE (+)TRANS-ANTI-BENZO[G]CHRYSENE-DA ADDUCT OPPOSITE DT IN A DNA DUPLEX

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	BENZO[G]CHRYSENE
formula_weight	330.4 kDa
src_method	syn
entity_count	1

fit	/app/data/saxs_computation/cr/1cr3/1cr3.fit
pddf	/app/data/pr_computation/cr/1cr3/1cr3.pr.out
profile	/app/data/saxs_computation/cr/1cr3/1cr3.dat