SAXSdb — 1aq2

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1. Structure Basics

entry_id	1aq2
deposition_date	1997-08-05
title	PHOSPHOENOLPYRUVATE CARBOXYKINASE
keywords	KINASE, TRANSPHOSPHORYLATING, P-LOOP, PROTEIN-ATP COMPLEX, NUCLEOTIDE-TRIPHOSPHATE HYDROLASE, LYASE, GLUCONEOGENESIS; KINASE
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	24.14 Å
rg_electron	23.11 Å
i0	57974400.00
molecular_weight	58963.0 kDa
excluded_volume	73532 Å³
envelope_volume	84777 Å³
shell_volume	29698 Å³
envelope_diameter	79.4 Å
shell_rg	31.04 Å
envelope_rg	23.31 Å
shape_rg	23.13 Å
total_rg	23.91 Å
total_atoms	4153
n_residues	534
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	78.2 Å
rg_real	24.04 Å
rg_real_error	0.40 Å
i0_real	5.7970e+07
i0_real_error	7.9900e+05
rg_reciprocal	24.06 Å
i0_reciprocal	57980000.0000
total_estimate	0.8895
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.3 Å
skewness	0.267
kurtosis	-0.316
angular_range	— – 0.3300 Å⁻¹
current_alpha	0.0000
highest_alpha	18820000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.855; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	PHOSPHOENOLPYRUVATE CARBOXYKINASE
formula_weight	59709.2 kDa
ec_number	4.1.1.49
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4385

MRVNNGLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLKGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATKVIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTFSACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL

Source

organism	Escherichia coli
ncbi_taxonomy_id	83333
host_organism	Escherichia coli

Entity 2 non-polymer

description	MANGANESE (II) ION
formula_weight	54.9 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ADENOSINE-5'-TRIPHOSPHATE
formula_weight	507.2 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	PYRUVIC ACID
formula_weight	88.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	232

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6. Citations (5)

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length_a	126.190 Å
length_b	96.610 Å
length_c	46.860 Å
angle_alpha	90.00 °
angle_beta	95.80 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.900 Å
resolution_low	6.000 Å
r_factor	0.2180
r_work	0.2180
r_free	0.2600

fit	/app/data/saxs_computation/aq/1aq2/1aq2.fit
pddf	/app/data/pr_computation/aq/1aq2/1aq2.pr.out
profile	/app/data/saxs_computation/aq/1aq2/1aq2.dat

PHOSPHOENOLPYRUVATE CARBOXYKINASE

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