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1ekk

CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN THE R3 FORM WITH HYDROXYETHYLTHIAZOLE

Method: X-RAY DIFFRACTION D_max: 112.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ekk
deposition_date	2000-03-09
title	CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN THE R3 FORM WITH HYDROXYETHYLTHIAZOLE
keywords	Alpha-beta, TRANSFERASE; TRANSFERASE
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	35.53 Å
rg_electron	35.26 Å
i0	49672900.00
molecular_weight	56284.0 kDa
excluded_volume	70467 Å³
envelope_volume	95789 Å³
shell_volume	22448 Å³
envelope_diameter	113.3 Å
shell_rg	42.15 Å
envelope_rg	34.13 Å
shape_rg	35.26 Å
total_rg	35.75 Å
total_atoms	3948
n_residues	536
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	112.3 Å
rg_real	35.83 Å
rg_real_error	0.91 Å
i0_real	4.9670e+07
i0_real_error	7.9300e+05
rg_reciprocal	35.65 Å
i0_reciprocal	49660000.0000
total_estimate	0.6616
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	25.0 Å
skewness	0.269
kurtosis	-1.131
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	18370000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.172; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.368; Smooth: 0.713

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HYDROXYETHYLTHIAZOLE KINASE
formula_weight	28272.2 kDa
ec_number	2.7.1.50
mutation	C198(CSD)
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4130

MDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGATPFRTESARDIIREVRLAAIRGNAAEIAHTVGVTDWLIKGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHKLLTKVTGAGCLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKGPGSFQIELLNKLSTVTEQDVQEWATIERVTVS

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Escherichia coli

Entity 2 non-polymer

description	2-(4-METHYL-THIAZOL-5-YL)-ETHANOL
formula_weight	143.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFUR DIOXIDE
formula_weight	64.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	182

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6. Citations (1)

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length_a	78.040 Å
length_b	78.040 Å
length_c	232.840 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	18

space_group	H 3
int_tables_number	146
crystal_system	—

resolution	2.000 Å
resolution_low	10.000 Å
r_factor	0.2070
r_work	0.2050
r_free	0.2420

fit	/app/data/saxs_computation/ek/1ekk/1ekk.fit
pddf	/app/data/pr_computation/ek/1ekk/1ekk.pr.out
profile	/app/data/saxs_computation/ek/1ekk/1ekk.dat

CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN THE R3 FORM WITH HYDROXYETHYLTHIAZOLE

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