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1ai2

ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED)

Method: X-RAY DIFFRACTION D_max: 74.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ai2
deposition_date	1997-04-30
title	ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED)
keywords	OXIDOREDUCTASE (NAD(A)-CHOH(D)), NADP, PHOSPHORYLATION, GLYOXYLATE BYPASS, 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	23.21 Å
rg_electron	22.30 Å
i0	36017700.00
molecular_weight	46460.0 kDa
excluded_volume	58254 Å³
envelope_volume	69761 Å³
shell_volume	25743 Å³
envelope_diameter	77.3 Å
shell_rg	29.59 Å
envelope_rg	22.88 Å
shape_rg	22.31 Å
total_rg	23.16 Å
total_atoms	3258
n_residues	414
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	74.9 Å
rg_real	23.13 Å
rg_real_error	0.39 Å
i0_real	3.6020e+07
i0_real_error	4.4630e+05
rg_reciprocal	23.15 Å
i0_reciprocal	36020000.0000
total_estimate	0.6921
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	27.6 Å
skewness	0.264
kurtosis	-0.316
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	5442000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.885; Stabil: 1.000; Sysdev: 0.115; Positv: 1.000; Valcen: 1.000; Smooth: 0.994

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ISOCITRATE DEHYDROGENASE
formula_weight	45809.6 kDa
ec_number	1.1.1.42
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3562

MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ISOCITRATE CALCIUM COMPLEX
formula_weight	231.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	304

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6. Citations (3)

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length_a	102.300 Å
length_b	102.300 Å
length_c	150.500 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

resolution	1.900 Å
resolution_low	50.000 Å
r_factor	0.1910
r_work	0.1910
r_free	0.2150

fit	/app/data/saxs_computation/ai/1ai2/1ai2.fit
pddf	/app/data/pr_computation/ai/1ai2/1ai2.pr.out
profile	/app/data/saxs_computation/ai/1ai2/1ai2.dat

ISOCITRATE DEHYDROGENASE COMPLEXED WITH ISOCITRATE, NADP+, AND CALCIUM (FLASH-COOLED)

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