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9r5a

Crystal structure of an NtA622L variant in complex with NADP+

Method: X-RAY DIFFRACTION D_max: 130.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r5a
deposition_date	2025-05-08
last_revision	2026-05-20
title	Crystal structure of an NtA622L variant in complex with NADP+
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	38.03 Å
rg_electron	38.40 Å
i0	154588000.00
molecular_weight	104940.0 kDa
excluded_volume	133090 Å³
envelope_volume	172600 Å³
shell_volume	40359 Å³
envelope_diameter	130.1 Å
shell_rg	41.03 Å
envelope_rg	37.86 Å
shape_rg	38.37 Å
total_rg	38.67 Å
total_atoms	14860
n_residues	920
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	130.4 Å
rg_real	38.40 Å
rg_real_error	1.50 Å
i0_real	1.5460e+08
i0_real_error	3.1210e+06
rg_reciprocal	38.18 Å
i0_reciprocal	154600000.0000
total_estimate	0.8423
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	34.1 Å
skewness	0.487
kurtosis	-0.504
angular_range	— – 0.2100 Å⁻¹
current_alpha	0.0000
highest_alpha	28180000.0000
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: 0.800; Smooth: 0.866

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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	15456

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	3

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	540

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6. Citations (1)

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length_a	64.745 Å
length_b	65.241 Å
length_c	116.838 Å
angle_alpha	90.00 °
angle_beta	101.60 °
angle_gamma	90.00 °
z_pdb	6

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.654 Å
resolution_low	47.504 Å
r_factor	—
r_work	0.1911
r_free	0.2185

fit	/app/data/saxs_computation/r5/9r5a/9r5a.fit
pddf	/app/data/pr_computation/r5/9r5a/9r5a.pr.out
profile	/app/data/saxs_computation/r5/9r5a/9r5a.dat

Crystal structure of an NtA622L variant in complex with NADP+

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