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9z1b

;Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence CCGCGCAGGC, crystal soaked in alternate solvent prior to diffraction ;

Method: X-RAY DIFFRACTION D_max: 100.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9z1b
deposition_date	2025-11-03
last_revision	2026-02-18
title	;Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence CCGCGCAGGC, crystal soaked in alternate solvent prior to diffraction ;
keywords	Protein-DNA complex, DNA Binding protein, Transcription factor; DNA BINDING PROTEIN
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	27.88 Å
rg_electron	26.74 Å
i0	50436600.00
molecular_weight	42465.0 kDa
excluded_volume	47306 Å³
envelope_volume	64653 Å³
shell_volume	22694 Å³
envelope_diameter	105.1 Å
shell_rg	29.92 Å
envelope_rg	27.50 Å
shape_rg	26.57 Å
total_rg	27.37 Å
total_atoms	2905
n_residues	278
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	100.4 Å
rg_real	28.37 Å
rg_real_error	1.06 Å
i0_real	5.0440e+07
i0_real_error	7.6710e+05
rg_reciprocal	28.22 Å
i0_reciprocal	50430000.0000
total_estimate	0.7926
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	28.2 Å
skewness	0.703
kurtosis	0.095
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	2784000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.658; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.586; Smooth: 0.738

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	DNA (31-MER)
formula_weight	9459.1 kDa
src_method	syn
entity_count	1

Polymer

type	polydeoxyribonucleotide
strand_id	A
atom_count	2905

CCTGTGACAAATTGCCCTCAGCCGCGCAGGC

Entity 2 polymer

description	DNA (31-MER)
formula_weight	9610.2 kDa
src_method	syn
entity_count	1

Polymer

type	polydeoxyribonucleotide
strand_id	B

GGCCTGCGCGGCTGAGGGCAATTTGTCACAG

Entity 3 polymer

description	Replication initiation protein
formula_weight	30749.1 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	C

MRGSHHHHHHGSMAETAVINHKKRKNSPRIVQSNDLTEAAYSLSRDQKRMLYLFVDQIRKSDGTLQEHDGICEIHVAKYAEIFGLTSAEASKDIRQALKSFAGKEVVFYRPEEDAGDEKGYESFPWFIKPAHSPSRGLYSVHINPYLIPFFIGLQNRFTQFRLSETKEITNPYAMRLYESLCQYRKPDGSGIVSLKIDWIIERYQLPQSYQRMPDFRRRFLQVCVNEINSRTPMRLSYIEKKKGRQTTHIVFSFRDITSMTTG

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli BL21(DE3)

Entity 4 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	POTASSIUM ION
formula_weight	39.1 kDa
src_method	syn
entity_count	3

Entity 6 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	6

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6. Citations (2)

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length_a	72.979 Å
length_b	126.163 Å
length_c	135.730 Å
angle_alpha	90.00 °
angle_beta	91.06 °
angle_gamma	90.00 °
z_pdb	4

space_group	I 1 2 1
int_tables_number	5
crystal_system	monoclinic

resolution	3.880 Å
resolution_low	42.580 Å
r_factor	0.2776
r_work	0.2743
r_free	0.3081

fit	/app/data/saxs_computation/z1/9z1b/9z1b.fit
pddf	/app/data/pr_computation/z1/9z1b/9z1b.pr.out
profile	/app/data/saxs_computation/z1/9z1b/9z1b.dat

;Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence CCGCGCAGGC, crystal soaked in alternate solvent prior to diffraction ;

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

5. Entities & Polymer Info (6)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 polymer

Polymer

Source

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

6. Citations (2)

7. Files & Curves (10)

Files (7)

Curves (3)