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9r1s

Crystal structure of an NtA622L variant in complex with NADPH and Nicotinic acid N-glucoside

Method: X-RAY DIFFRACTION D_max: 66.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r1s
deposition_date	2025-04-28
last_revision	2026-05-06
title	Crystal structure of an NtA622L variant in complex with NADPH and Nicotinic acid N-glucoside
keywords	Oxidoreductase, Nicotine, Niacin, NADPH, Rossmann-fold, IFR-like, PIP-reductase, PLANT PROTEIN; PLANT 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	20.63 Å
rg_electron	19.54 Å
i0	19544400.00
molecular_weight	35210.0 kDa
excluded_volume	44730 Å³
envelope_volume	50554 Å³
shell_volume	21374 Å³
envelope_diameter	66.4 Å
shell_rg	26.25 Å
envelope_rg	19.80 Å
shape_rg	19.56 Å
total_rg	20.41 Å
total_atoms	4982
n_residues	306
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	66.5 Å
rg_real	20.54 Å
rg_real_error	0.45 Å
i0_real	1.9540e+07
i0_real_error	2.2910e+05
rg_reciprocal	20.56 Å
i0_reciprocal	19540000.0000
total_estimate	0.8134
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.1 Å
skewness	0.238
kurtosis	-0.357
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	4768000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.858; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Isoflavone reductase homolog A622-like
formula_weight	34640.7 kDa
ec_number	1.3.1.-
mutation	K99N M201I M259L
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5200

MVVSEKSKILIIGGTGYIGKYLVETSAKSGHPTFVLIRESTLVNPEKSKLIDTFKSYGVTLLFGDISNQESLLKAIKQVDVVISTVGGQQFADQVNIINAIKEAGNIKRFLPSEFGFDVDHAHAIEPAASLFALKVKIRRMIEAEGIPYTYVICNWFADFFLPNLGQLEAKTPPRDKVVIFGDGNPKAIYVKEEDIATYTIKAVDDPRTLNKTLHMRPPANILSFNEIVSLWEEKIGKTLEKLYLSEEDILHIVQEGPLPLRVNLAICHSVFVNGDSANFEIQPSTGVEATELYPKVKYTTVDEYYNKFV

Source

organism	Nicotiana tabacum
common_name	common tobacco
ncbi_taxonomy_id	4097
host_organism	Escherichia coli

Entity 2 non-polymer

description	N-(beta-D-glucosyl)nicotinate
formula_weight	286.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	745.4 kDa
src_method	nat
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	218

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6. Citations (1)

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length_a	44.697 Å
length_b	45.076 Å
length_c	46.471 Å
angle_alpha	110.03 °
angle_beta	94.80 °
angle_gamma	112.58 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	1.500 Å
resolution_low	38.015 Å
r_factor	—
r_work	0.1986
r_free	0.2425

fit	/app/data/saxs_computation/r1/9r1s/9r1s.fit
pddf	/app/data/pr_computation/r1/9r1s/9r1s.pr.out
profile	/app/data/saxs_computation/r1/9r1s/9r1s.dat

Crystal structure of an NtA622L variant in complex with NADPH and Nicotinic acid N-glucoside

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