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9r7a

Imine Reductase IR91 from Kribbella flavida with NADP+ and 5-methoxy-(S)-2-(N-methylamino)tetralin

Method: X-RAY DIFFRACTION D_max: 91.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r7a
deposition_date	2025-05-14
last_revision	2025-11-05
title	Imine Reductase IR91 from Kribbella flavida with NADP+ and 5-methoxy-(S)-2-(N-methylamino)tetralin
keywords	Amine, Imine, NADPH, Imine Reductase, OXIDOREDUCTASE; OXIDOREDUCTASE
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	26.92 Å
rg_electron	26.64 Å
i0	122986000.00
molecular_weight	57387.0 kDa
excluded_volume	54664 Å³
envelope_volume	86846 Å³
shell_volume	28580 Å³
envelope_diameter	95.3 Å
shell_rg	33.01 Å
envelope_rg	26.80 Å
shape_rg	26.67 Å
total_rg	27.03 Å
total_atoms	4317
n_residues	582
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	91.9 Å
rg_real	27.13 Å
rg_real_error	0.71 Å
i0_real	1.2300e+08
i0_real_error	1.8690e+06
rg_reciprocal	27.07 Å
i0_reciprocal	123000000.0000
total_estimate	0.8347
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.5 Å
skewness	0.574
kurtosis	-0.163
angular_range	— – 0.2950 Å⁻¹
current_alpha	0.0000
highest_alpha	34640000.0000
n_real_points	60
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.731; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.796; Smooth: 0.860

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	6-phosphogluconate dehydrogenase NAD-binding protein
formula_weight	30880.9 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4669

MPPTDRTPVTLIGLGPMGQAMTRALLAAGHPVTVWNRTPARAAGVVADGAVLAASPVEAVEAGDLVILSLTDYQAMYDVLEPATGSLAGRTVVNLSSDTPDRTRAAADWATEHGATFLTGGVMIPAPMVGTEEAYVYYSGPAEVFEKHRTTLTVIGAPRYLGEDTGLAQLMYQAQLDVFLTTLSSLMHATALLGTAGVSAAESMPELIGMLRTVPAMLEAGGENPGADIDADKHPGDLSTITMMGATADHIVGASETAGIDLALPRAVQAHYRRAIENGHGGDNWTRIIDGIRSPR

Source

organism	Kribbella flavida
ncbi_taxonomy_id	182640
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	(2~{S})-5-methoxy-~{N}-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
formula_weight	191.3 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	352

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6. Citations (1)

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length_a	51.800 Å
length_b	109.510 Å
length_c	53.750 Å
angle_alpha	90.00 °
angle_beta	93.93 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.910 Å
resolution_low	54.760 Å
r_factor	0.1898
r_work	0.1876
r_free	0.2353

fit	/app/data/saxs_computation/r7/9r7a/9r7a.fit
pddf	/app/data/pr_computation/r7/9r7a/9r7a.pr.out
profile	/app/data/saxs_computation/r7/9r7a/9r7a.dat