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9qgc

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant Q204K

Method: X-RAY DIFFRACTION D_max: 61.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9qgc
deposition_date	2025-03-13
title	Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant Q204K
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	20.25 Å
rg_electron	19.02 Å
i0	26985800.00
molecular_weight	39656.0 kDa
excluded_volume	49476 Å³
envelope_volume	54032 Å³
shell_volume	22857 Å³
envelope_diameter	63.2 Å
shell_rg	26.37 Å
envelope_rg	19.25 Å
shape_rg	19.00 Å
total_rg	19.96 Å
total_atoms	2804
n_residues	357
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	61.2 Å
rg_real	20.10 Å
rg_real_error	0.26 Å
i0_real	2.6990e+07
i0_real_error	3.3010e+05
rg_reciprocal	20.13 Å
i0_reciprocal	26990000.0000
total_estimate	0.9000
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.4 Å
skewness	0.082
kurtosis	-0.497
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	5180000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.925; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.973; Smooth: 0.948

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	All1865 protein
formula_weight	40725.4 kDa
mutation	Q204K
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	D
atom_count	3482

MGHHHHHHGSGSTNINLFSSYQLGELELPNRIVMAPLTRSRAGEGNVPHQLNAIYYGQRASAGLIIAEATQVTPQGQGYPHTPGIHSPEQVAGWKLVTDTVHQQGGRIFLQLWHVGRISHPDLQPDGGLPVAPSAIAPKGEVLTYEGKKPYVTPRALDTSEIPAIVEQYRQGAANALAAGFDGVEIHAANGYLIDQFLRDGTNKRTDEYGGAIENRARLLLEVTEAITSVWDSQRVGVRLSPLTTLNGCVDSHPLETFGYVAQALNRFNLSYLHIFEAIDADIRHGGTVVPTSHLRDRFTGTLIVNGGYTREKGDTVIANKAADLVAFGTLFISNPDLPERLEVNAPLNQADPTTFYGGGEKGYTDYPFLAVANK

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	1

Entity 3 non-polymer

description	1,2-ETHANEDIOL
formula_weight	62.1 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	467

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6. Citations (1)

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length_a	55.360 Å
length_b	68.560 Å
length_c	90.040 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	1.239 Å
resolution_low	47.159 Å
r_factor	—
r_work	0.1289
r_free	0.1633

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