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9r6n

Crystal structure of ALDH1A2 in complex with KyA33

Method: X-RAY DIFFRACTION D_max: 111.1 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r6n
deposition_date	2025-05-13
title	Crystal structure of ALDH1A2 in complex with KyA33
keywords	Inhibitor, 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	36.66 Å
rg_electron	35.98 Å
i0	1393900000.00
molecular_weight	204240.0 kDa
excluded_volume	197610 Å³
envelope_volume	322210 Å³
shell_volume	70009 Å³
envelope_diameter	114.5 Å
shell_rg	45.45 Å
envelope_rg	36.13 Å
shape_rg	35.99 Å
total_rg	36.33 Å
total_atoms	15474
n_residues	1973
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	111.1 Å
rg_real	36.39 Å
rg_real_error	0.52 Å
i0_real	1.3940e+09
i0_real_error	1.9090e+07
rg_reciprocal	36.56 Å
i0_reciprocal	1394000000.0000
total_estimate	0.9012
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	46.5 Å
skewness	0.071
kurtosis	-0.575
angular_range	— – 0.2150 Å⁻¹
current_alpha	0.0000
highest_alpha	155500000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.939; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.918

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Retinal dehydrogenase 2
formula_weight	54314.7 kDa
ec_number	1.2.1.36
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	19120

GSLPSPTPNLEIKYTKIFINNEWQNSESGRVFPVYNPATGEQVCEVQEADKADIDKAVQAARLAFSLGSVWRRMDASERGRLLDKLADLVERDRAVLATMESLNGGKPFLQAFYVDLQGVIKTFRYYAGWADKIHGMTIPVDGDYFTFTRHEPIGVCGQIIPWNFPLLMFAWKIAPALCCGNTVVIKPAEQTPLSALYMGALIKEAGFPPGVINILPGYGPTAGAAIASHIGIDKIAFTGSTEVGKLIQEAAGRSNLKRVTLELGGKSPNIIFADADLDYAVEQAHQGVFFNQGQCCTAGSRIFVEESIYEEFVRRSVERAKRRVVGSPFDPTTEQGPQIDKKQYNKILELIQSGVAEGAKLECGGKGLGRKGFFIEPTVFSNVTDDMRIAKEEIFGPVQEILRFKTMDEVIERANNSDFGLVAAVFTNDINKALTVSSAMQAGTVWINCYNALNAQSPFGGFKMSGNGREMGEFGLREYSEVKTVTVKIPQKNS

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	33

Entity 3 non-polymer

description	3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide
formula_weight	309.4 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	3194

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6. Citations (1)

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length_a	81.639 Å
length_b	140.045 Å
length_c	84.775 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	—

resolution	1.400 Å
resolution_low	29.820 Å
r_factor	0.1568
r_work	0.1557
r_free	0.1767

fit	/app/data/saxs_computation/r6/9r6n/9r6n.fit
pddf	/app/data/pr_computation/r6/9r6n/9r6n.pr.out
profile	/app/data/saxs_computation/r6/9r6n/9r6n.dat

Crystal structure of ALDH1A2 in complex with KyA33

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