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1b3n

;BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. ;

Method: X-RAY DIFFRACTION D_max: 74.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b3n
deposition_date	1998-12-14
title	;BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. ;
keywords	CONDENSING ENZYMES, FATTY ACID ELONGATION, CERULENIN INHIBITION, LIPID METABOLISM, DRUG DESIGN, DRUG TARGET; CONDENSING ENZYMES
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	21.69 Å
rg_electron	20.54 Å
i0	32674900.00
molecular_weight	43045.0 kDa
excluded_volume	53507 Å³
envelope_volume	61714 Å³
shell_volume	24393 Å³
envelope_diameter	77.1 Å
shell_rg	28.06 Å
envelope_rg	21.11 Å
shape_rg	20.53 Å
total_rg	21.47 Å
total_atoms	3021
n_residues	411
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	74.0 Å
rg_real	21.59 Å
rg_real_error	0.53 Å
i0_real	3.2670e+07
i0_real_error	4.5140e+05
rg_reciprocal	21.61 Å
i0_reciprocal	32680000.0000
total_estimate	0.7923
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.5 Å
skewness	0.257
kurtosis	-0.316
angular_range	— – 0.3650 Å⁻¹
current_alpha	0.0000
highest_alpha	8900000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.768; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (KETOACYL ACYL CARRIER PROTEIN SYNTHASE 2)
formula_weight	42958.4 kDa
ec_number	2.3.1.41
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3074

SKRRVVVTGLGMLSPVGNTVESTWKALLAGQSGISLIDHFDTSAYATKFAGLVKDFNCEDIISRKEQRKMDAFIQYGIVAGVQAMQDSGLEITEENATRIGAAIGSGIGGLGLIEENHTSLMNGGPRKISPFFVPSTIVNMVAGHLTIMYGLRGPSISIATACTSGVHNIGHAARIIAYGDADVMVAGGAEKASTPLGVGGFGAARALSTRNDNPQAASRPWDKERDGFVLGDGAGMLVLEEYEHAKKRGAKIYAELVGFGMSSDAYHMTSPPENGAGAALAMANALRDAGIEASQIGYVNAHGTSTPAGDKAEAQAVKTIFGEAASRVLVSSTKSMTGHLLGAAGAVESIYSILALRDQAVPPTINLDNPDEGCDLDFVPHEARQVSGMEYTLCNSFGFGGTNGSLIFKKI

Source

organism	Escherichia coli
ncbi_taxonomy_id	83333
host_organism	Escherichia coli

Entity 2 non-polymer

description	(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE
formula_weight	225.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	53

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6. Citations (1)

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length_a	76.394 Å
length_b	76.394 Å
length_c	147.675 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.650 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.2130
r_free	0.2700

fit	/app/data/saxs_computation/b3/1b3n/1b3n.fit
pddf	/app/data/pr_computation/b3/1b3n/1b3n.pr.out
profile	/app/data/saxs_computation/b3/1b3n/1b3n.dat

;BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. ;

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