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9qwy

Crystal structure of an NtA622L variant in complex with NADPH and Trigonelline

Method: X-RAY DIFFRACTION D_max: 130.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qwy
deposition_date	2025-04-15
last_revision	2026-04-29
title	Crystal structure of an NtA622L variant in complex with NADPH and Trigonelline
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	37.90 Å
rg_electron	38.23 Å
i0	153102000.00
molecular_weight	105190.0 kDa
excluded_volume	133680 Å³
envelope_volume	173530 Å³
shell_volume	40697 Å³
envelope_diameter	130.3 Å
shell_rg	40.96 Å
envelope_rg	37.72 Å
shape_rg	38.30 Å
total_rg	38.13 Å
total_atoms	14892
n_residues	918
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	130.2 Å
rg_real	38.26 Å
rg_real_error	1.06 Å
i0_real	1.5310e+08
i0_real_error	2.3310e+06
rg_reciprocal	38.04 Å
i0_reciprocal	153100000.0000
total_estimate	0.8431
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	34.1 Å
skewness	0.487
kurtosis	-0.493
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0001
highest_alpha	31190000.0000
n_real_points	43
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.760; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.811; Smooth: 0.864

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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	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	14997

MVVSEKSKILIIGGTGYIGKYLVETSAKSGHPTFVLIRESTLVNPEKSKLIDTFKSYGVTLLFGDISNQESLLKAIKQVDVVISTVGGQQFADQVNIINAIKEAGNIKRFLPSEFGFDVDHAHAIEPAASLFALKVKIRRMIEAEGIPYTYVICNWFADFFLPNLGQLEAKTPPRDKVVIFGDGNPKAIYVKEEDIATYTIKAVDDPRTLNKTLHMRPPANILSFNEIVSLWEEKIGKTLEKLYLSEEDILHIVQEGPLPLRVNLAICHSVFVNGDSANFEIQPSTGVEATELYPKVKYTTVDEYYNKFV

Source

organism	Nicotiana tabacum
common_name	common tobacco
ncbi_taxonomy_id	4097
host_organism	Escherichia coli

Entity 2 non-polymer

description	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	745.4 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	Trigonelline
formula_weight	138.1 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	105

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6. Citations (1)

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length_a	66.227 Å
length_b	64.917 Å
length_c	115.352 Å
angle_alpha	90.00 °
angle_beta	101.51 °
angle_gamma	90.00 °
z_pdb	6

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.600 Å
resolution_low	56.293 Å
r_factor	—
r_work	0.2062
r_free	0.2678

fit	/app/data/saxs_computation/qw/9qwy/9qwy.fit
pddf	/app/data/pr_computation/qw/9qwy/9qwy.pr.out
profile	/app/data/saxs_computation/qw/9qwy/9qwy.dat

Crystal structure of an NtA622L variant in complex with NADPH and Trigonelline

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