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9qrg

Crystal structure of mutant NtA622L in complex with NADP+ and Nicotinamide

Method: X-RAY DIFFRACTION D_max: 65.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qrg
deposition_date	2025-04-03
last_revision	2026-04-15
title	Crystal structure of mutant NtA622L in complex with NADP+ and Nicotinamide
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	19.47 Å
i0	19427000.00
molecular_weight	35091.0 kDa
excluded_volume	44541 Å³
envelope_volume	49880 Å³
shell_volume	21173 Å³
envelope_diameter	65.4 Å
shell_rg	26.18 Å
envelope_rg	19.69 Å
shape_rg	19.45 Å
total_rg	20.44 Å
total_atoms	4963
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	65.1 Å
rg_real	20.40 Å
rg_real_error	0.32 Å
i0_real	1.9430e+07
i0_real_error	2.2770e+05
rg_reciprocal	20.42 Å
i0_reciprocal	19430000.0000
total_estimate	0.8972
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	24.2 Å
skewness	0.225
kurtosis	-0.388
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	3995000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.895; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.979

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	5557

MVVSEKSKILIIGGTGYIGKYLVETSAKSGHPTFVLIRESTLVNPEKSKLIDTFKSYGVTLLFGDISNQESLLKAIKQVDVVISTVGGQQFADQVNIINAIKEAGNIKRFLPSEFGFDVDHAHAIEPAASLFALKVKIRRMIEAEGIPYTYVICNWFADFFLPNLGQLEAKTPPRDKVVIFGDGNPKAIYVKEEDIATYTIKAVDDPRTLNKTLHMRPPANILSFNEIVSLWEEKIGKTLEKLYLSEEDILHIVQEGPLPLRVNLAICHSVFVNGDSANFEIQPSTGVEATELYPKVKYTTVDEYYNKFV

Source

organism	Nicotiana tabacum
common_name	common tobacco
ncbi_taxonomy_id	4097
host_organism	Escherichia coli

Entity 2 non-polymer

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

Entity 3 non-polymer

description	NICOTINAMIDE
formula_weight	122.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	254

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6. Citations (1)

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length_a	43.289 Å
length_b	47.459 Å
length_c	142.623 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.300 Å
resolution_low	45.031 Å
r_factor	—
r_work	0.1335
r_free	0.1682

fit	/app/data/saxs_computation/qr/9qrg/9qrg.fit
pddf	/app/data/pr_computation/qr/9qrg/9qrg.pr.out
profile	/app/data/saxs_computation/qr/9qrg/9qrg.dat