Exploiting ALDH1A2 and ALDH1A3 Isoform Variability for Crystallization Screening

Method: X-RAY DIFFRACTION D_max: 112.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r3z
deposition_date	2025-05-06
last_revision	2025-09-03
title	Exploiting ALDH1A2 and ALDH1A3 Isoform Variability for Crystallization Screening
keywords	Aldehyde Dehydrogenase, Cancer Stem Cells, Retinaldehyde, ALDH1A3, structure-based drug discovery;, OXIDOREDUCTASE; 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	37.52 Å
rg_electron	36.73 Å
i0	628678000.00
molecular_weight	208010.0 kDa
excluded_volume	261700 Å³
envelope_volume	323750 Å³
shell_volume	70131 Å³
envelope_diameter	113.2 Å
shell_rg	45.41 Å
envelope_rg	36.26 Å
shape_rg	36.72 Å
total_rg	37.26 Å
total_atoms	14657
n_residues	1892
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	112.6 Å
rg_real	37.21 Å
rg_real_error	0.79 Å
i0_real	6.2870e+08
i0_real_error	1.0620e+07
rg_reciprocal	37.41 Å
i0_reciprocal	628800000.0000
total_estimate	0.9018
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	48.2 Å
skewness	0.034
kurtosis	-0.597
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	70520000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.941; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.928

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4. Crystallography & Experiment

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5. Entities & Polymer Info (2)

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6. Citations (1)

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length_a	82.841 Å
length_b	139.478 Å
length_c	85.171 Å
angle_alpha	90.00 °
angle_beta	93.93 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	monoclinic

resolution	2.800 Å
resolution_low	72.570 Å
r_factor	0.2120
r_work	0.2084
r_free	0.2852

description	Retinal dehydrogenase 2
formula_weight	56783.7 kDa
ec_number	1.2.1.36
src_method	man
entity_count	4

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	14710

Exploiting ALDH1A2 and ALDH1A3 Isoform Variability for Crystallization Screening

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 (2)

Entity 1 polymer

Polymer

Source

Entity 2 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	53

fit	/app/data/saxs_computation/r3/9r3z/9r3z.fit
pddf	/app/data/pr_computation/r3/9r3z/9r3z.pr.out
profile	/app/data/saxs_computation/r3/9r3z/9r3z.dat