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9qze

Exploiting ALDH1A2 and ALDH1A3 Isoform Variability for Crystallization Screening

Method: X-RAY DIFFRACTION D_max: 94.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qze
deposition_date	2025-04-22
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	30.38 Å
rg_electron	29.78 Å
i0	175383000.00
molecular_weight	106740.0 kDa
excluded_volume	134150 Å³
envelope_volume	156930 Å³
shell_volume	42840 Å³
envelope_diameter	98.9 Å
shell_rg	38.05 Å
envelope_rg	29.95 Å
shape_rg	29.77 Å
total_rg	30.51 Å
total_atoms	7499
n_residues	959
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	94.8 Å
rg_real	30.33 Å
rg_real_error	0.62 Å
i0_real	1.7540e+08
i0_real_error	2.4710e+06
rg_reciprocal	30.36 Å
i0_reciprocal	175400000.0000
total_estimate	0.8930
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	34.6 Å
skewness	0.313
kurtosis	-0.410
angular_range	— – 0.2600 Å⁻¹
current_alpha	0.0000
highest_alpha	64790000.0000
n_real_points	53
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.931; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.811

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Aldehyde dehydrogenase family 1 member A3
formula_weight	56177.3 kDa
ec_number	1.2.1.36
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7678

MATANGAVENGQPDRKPPALPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAKKRPVGDPFDVKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDKGLFIKPTVFSEVTDNMRIAKEEIFGPVQPILKFKSIEEVIKRANSTDYGLTAAVFTKNLDKALKLASALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLGDKNP

Source

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

Entity 2 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	173

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6. Citations (1)

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length_a	81.026 Å
length_b	89.201 Å
length_c	158.612 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 2 21
int_tables_number	18
crystal_system	orthorhombic

resolution	2.010 Å
resolution_low	79.310 Å
r_factor	0.2185
r_work	0.2160
r_free	0.2677

fit	/app/data/saxs_computation/qz/9qze/9qze.fit
pddf	/app/data/pr_computation/qz/9qze/9qze.pr.out
profile	/app/data/saxs_computation/qz/9qze/9qze.dat

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