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9qsw

Crystal structure of an NtA622L variant in complex with NADP+ and Nicotinic acid

Method: X-RAY DIFFRACTION D_max: 66.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qsw
deposition_date	2025-04-07
last_revision	2026-04-15
title	Crystal structure of an NtA622L variant in complex with NADP+ and Nicotinic acid
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	20.49 Å
rg_electron	19.49 Å
i0	19538100.00
molecular_weight	35046.0 kDa
excluded_volume	44444 Å³
envelope_volume	49613 Å³
shell_volume	21128 Å³
envelope_diameter	66.6 Å
shell_rg	26.16 Å
envelope_rg	19.70 Å
shape_rg	19.47 Å
total_rg	20.46 Å
total_atoms	4959
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	66.0 Å
rg_real	20.41 Å
rg_real_error	0.43 Å
i0_real	1.9540e+07
i0_real_error	2.9720e+05
rg_reciprocal	20.43 Å
i0_reciprocal	19540000.0000
total_estimate	0.8156
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.5 Å
skewness	0.246
kurtosis	-0.343
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	4213000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.868; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; 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	5082

MVVSEKSKILIIGGTGYIGKYLVETSAKSGHPTFVLIRESTLVNPEKSKLIDTFKSYGVTLLFGDISNQESLLKAIKQVDVVISTVGGQQFADQVNIINAIKEAGNIKRFLPSEFGFDVDHAHAIEPAASLFALKVKIRRMIEAEGIPYTYVICNWFADFFLPNLGQLEAKTPPRDKVVIFGDGNPKAIYVKEEDIATYTIKAVDDPRTLNKTLHMRPPANILSFNEIVSLWEEKIGKTLEKLYLSEEDILHIVQEGPLPLRVNLAICHSVFVNGDSANFEIQPSTGVEATELYPKVKYTTVDEYYNKFV

Source

organism	Nicotiana tabacum
common_name	common tobacco
ncbi_taxonomy_id	4097
host_organism	Escherichia coli

Entity 2 non-polymer

description	NICOTINIC ACID
formula_weight	123.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	123

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6. Citations (1)

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length_a	41.026 Å
length_b	63.353 Å
length_c	61.088 Å
angle_alpha	90.00 °
angle_beta	105.68 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.680 Å
resolution_low	43.104 Å
r_factor	—
r_work	0.1795
r_free	0.2200

fit	/app/data/saxs_computation/qs/9qsw/9qsw.fit
pddf	/app/data/pr_computation/qs/9qsw/9qsw.pr.out
profile	/app/data/saxs_computation/qs/9qsw/9qsw.dat

Crystal structure of an NtA622L variant in complex with NADP+ and Nicotinic acid

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