Solution structure of a duocarmycin sa-indole-alkylated dna dupleX

Method: SOLUTION NMR D_max: 37.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dsi
deposition_date	1998-07-29
title	Solution structure of a duocarmycin sa-indole-alkylated dna dupleX
keywords	DEOXYRIBONUCLEIC ACID, DUOCARMYCIN, DNA, MINOR GROOVE BINDING, ANTITUMOR AGENT, LIGAND-DNA COMPLEX; 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	12.11 Å
rg_electron	11.99 Å
i0	718691000.00
molecular_weight	141580.0 kDa
excluded_volume	140910 Å³
envelope_volume	11014 Å³
shell_volume	7907 Å³
envelope_diameter	42.9 Å
shell_rg	17.38 Å
envelope_rg	13.04 Å
shape_rg	11.83 Å
total_rg	12.34 Å
total_atoms	14900
n_residues	440
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	37.0 Å
rg_real	12.13 Å
rg_real_error	0.23 Å
i0_real	7.1870e+08
i0_real_error	7.6260e+06
rg_reciprocal	12.13 Å
i0_reciprocal	718700000.0000
total_estimate	0.9011
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	11.7 Å
skewness	0.284
kurtosis	-0.624
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	96880.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.948; Smooth: 0.949

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (3)

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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(GPAPCPTPAPAPTPTPGPAP*C)-3') ;
formula_weight	3357.2 kDa
src_method	syn
entity_count	1

type	polydeoxyribonucleotide
strand_id	A
atom_count	14900

description	;DNA (5'-D(GPTPCPAPAPTPTPAPGPTP*C)-3') ;
formula_weight	3348.2 kDa
src_method	syn
entity_count	1

Solution structure of a duocarmycin sa-indole-alkylated 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 (3)

7. Files & Curves (10)

Files (7)

Curves (3)

description	4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8-METHYL-3,6,7,8-TETRAHYDRO-3,6-DIAZA-AS-INDACENE-2-CARBOXYLIC ACID METHYL ESTER
formula_weight	389.4 kDa
src_method	syn
entity_count	1

fit	/app/data/saxs_computation/ds/1dsi/1dsi.fit
pddf	/app/data/pr_computation/ds/1dsi/1dsi.pr.out
profile	/app/data/saxs_computation/ds/1dsi/1dsi.dat