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1c14

CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX

Method: X-RAY DIFFRACTION D_max: 78.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c14
deposition_date	1999-07-20
title	CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX
keywords	TRICLOSAN, FABI, ENOYL 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	24.36 Å
rg_electron	23.54 Å
i0	54363000.00
molecular_weight	56104.0 kDa
excluded_volume	69636 Å³
envelope_volume	78434 Å³
shell_volume	27603 Å³
envelope_diameter	77.4 Å
shell_rg	30.93 Å
envelope_rg	23.68 Å
shape_rg	23.55 Å
total_rg	24.30 Å
total_atoms	3924
n_residues	512
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	78.5 Å
rg_real	24.33 Å
rg_real_error	0.68 Å
i0_real	5.4360e+07
i0_real_error	7.9300e+05
rg_reciprocal	24.34 Å
i0_reciprocal	54360000.0000
total_estimate	0.8903
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.4 Å
skewness	0.350
kurtosis	-0.339
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	13040000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.872; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.976

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ENOYL REDUCTASE
formula_weight	27892.9 kDa
ec_number	1.3.1.9
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4161

MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
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	TRICLOSAN
formula_weight	289.5 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	237

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6. Citations (1)

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length_a	79.000 Å
length_b	79.000 Å
length_c	328.750 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	24

space_group	P 61 2 2
int_tables_number	178
crystal_system	—

resolution	2.000 Å
resolution_low	7.000 Å
r_factor	0.1990
r_work	0.1990
r_free	0.2630

fit	/app/data/saxs_computation/c1/1c14/1c14.fit
pddf	/app/data/pr_computation/c1/1c14/1c14.pr.out
profile	/app/data/saxs_computation/c1/1c14/1c14.dat

CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX

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