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1cwu

BRASSICA NAPUS ENOYL ACP REDUCTASE A138G MUTANT COMPLEXED WITH NAD+ AND THIENODIAZABORINE

Method: X-RAY DIFFRACTION D_max: 87.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cwu
deposition_date	1999-08-26
title	BRASSICA NAPUS ENOYL ACP REDUCTASE A138G MUTANT COMPLEXED WITH NAD+ AND THIENODIAZABORINE
keywords	OXIDOREDUCTASE, PLANT LIPID BIOSYNTHESIS, DIAZABORINE; 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	25.87 Å
rg_electron	24.92 Å
i0	65478000.00
molecular_weight	63090.0 kDa
excluded_volume	78899 Å³
envelope_volume	90231 Å³
shell_volume	30065 Å³
envelope_diameter	91.8 Å
shell_rg	32.40 Å
envelope_rg	25.18 Å
shape_rg	24.96 Å
total_rg	25.60 Å
total_atoms	4441
n_residues	592
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	87.7 Å
rg_real	25.86 Å
rg_real_error	0.73 Å
i0_real	6.5480e+07
i0_real_error	1.1200e+06
rg_reciprocal	25.87 Å
i0_reciprocal	65480000.0000
total_estimate	0.8730
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.2 Å
skewness	0.383
kurtosis	-0.218
angular_range	— – 0.3050 Å⁻¹
current_alpha	0.0000
highest_alpha	9498000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.801; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.950

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ENOYL ACP REDUCTASE
formula_weight	31323.4 kDa
ec_number	1.3.1.9
mutation	A138G
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4554

LPIDLRGKRAFIAGIADDNGYGWAVAKSLAAAGAEILVGTWVPALNIFETSLRRGKFDQSRVLPDGSLMEIKKVYPLDAVFDNPEDVPEDVKANKRYAGSSNWTVQEAAECVRQDFGSIDILVHSLGNGPEVSKPLLETSRKGYLAAISASSYSFVSLLSHFLPIMNPGGASISLTYIASERIIPGYGGGMSSAKAALESDTRVLAFEAGRKQNIRVNTISAGPLGSRAAKAIGFIDTMIEYSYNNAPIQKTLTADEVGNAAAFLVSPLASAITGATIYVDNGLNSMGVALDSPVF

Source

organism	Brassica napus
common_name	rape
ncbi_taxonomy_id	3708
host_organism	Escherichia coli

Entity 2 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
formula_weight	272.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	113

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6. Citations (1)

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length_a	104.580 Å
length_b	104.580 Å
length_c	283.980 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	32

space_group	I 41 2 2
int_tables_number	98
crystal_system	—

resolution	2.500 Å
resolution_low	10.000 Å
r_factor	—
r_work	0.2110
r_free	0.3140

fit	/app/data/saxs_computation/cw/1cwu/1cwu.fit
pddf	/app/data/pr_computation/cw/1cwu/1cwu.pr.out
profile	/app/data/saxs_computation/cw/1cwu/1cwu.dat