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9qgf

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant T354K

Method: X-RAY DIFFRACTION D_max: 96.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qgf
deposition_date	2025-03-13
title	Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant T354K
keywords	Oxidoreductase, Ene reductase, Cyanobacteria, Achromobacter sp. JA81 Loop, Alkene reductase, Formate Dehydrogenase; 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	30.08 Å
rg_electron	29.65 Å
i0	192410000.00
molecular_weight	73636.0 kDa
excluded_volume	70976 Å³
envelope_volume	115640 Å³
shell_volume	32946 Å³
envelope_diameter	100.7 Å
shell_rg	36.20 Å
envelope_rg	29.67 Å
shape_rg	29.62 Å
total_rg	30.12 Å
total_atoms	5596
n_residues	712
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	96.7 Å
rg_real	30.18 Å
rg_real_error	0.64 Å
i0_real	1.9240e+08
i0_real_error	2.8860e+06
rg_reciprocal	30.14 Å
i0_reciprocal	192400000.0000
total_estimate	0.8788
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	29.2 Å
skewness	0.391
kurtosis	-0.587
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	32070000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.863; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.935; Smooth: 0.895

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	All1865 protein
formula_weight	40752.4 kDa
mutation	D354K
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6781

MGHHHHHHGSGSTNINLFSSYQLGELELPNRIVMAPLTRSRAGEGNVPHQLNAIYYGQRASAGLIIAEATQVTPQGQGYPHTPGIHSPEQVAGWKLVTDTVHQQGGRIFLQLWHVGRISHPDLQPDGGLPVAPSAIAPKGEVLTYEGKKPYVTPRALDTSEIPAIVEQYRQGAANALAAGFDGVEIHAANGYLIDQFLRDGTNQRTDEYGGAIENRARLLLEVTEAITSVWDSQRVGVRLSPLTTLNGCVDSHPLETFGYVAQALNRFNLSYLHIFEAIDADIRHGGTVVPTSHLRDRFTGTLIVNGGYTREKGDTVIANKAADLVAFGTLFISNPDLPERLEVNAPLNQADPKTFYGGGEKGYTDYPFLAVANK

Source

organism	Nostoc sp. PCC 7120 = FACHB-418
ncbi_taxonomy_id	103690
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	FLAVIN MONONUCLEOTIDE
formula_weight	456.3 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	5

Entity 4 non-polymer

description	1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
formula_weight	220.3 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	nat
entity_count	2

Entity 6 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	900

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6. Citations (1)

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length_a	55.500 Å
length_b	68.080 Å
length_c	91.710 Å
angle_alpha	90.00 °
angle_beta	93.70 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.444 Å
resolution_low	48.799 Å
r_factor	—
r_work	0.1418
r_free	0.1868

fit	/app/data/saxs_computation/qg/9qgf/9qgf.fit
pddf	/app/data/pr_computation/qg/9qgf/9qgf.pr.out
profile	/app/data/saxs_computation/qg/9qgf/9qgf.dat