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1esj

CRYSTAL STRUCTURE OF THIAZOLE KINASE MUTANT (C198S)

Method: X-RAY DIFFRACTION D_max: 89.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esj
deposition_date	2000-04-10
title	CRYSTAL STRUCTURE OF THIAZOLE KINASE MUTANT (C198S)
keywords	trimer, alpha-beta protein, 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	28.56 Å
rg_electron	27.35 Å
i0	131619000.00
molecular_weight	88961.0 kDa
excluded_volume	110880 Å³
envelope_volume	134630 Å³
shell_volume	39682 Å³
envelope_diameter	94.0 Å
shell_rg	35.82 Å
envelope_rg	27.59 Å
shape_rg	27.39 Å
total_rg	28.01 Å
total_atoms	6250
n_residues	852
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	89.9 Å
rg_real	28.44 Å
rg_real_error	0.45 Å
i0_real	1.3160e+08
i0_real_error	1.8650e+06
rg_reciprocal	28.49 Å
i0_reciprocal	131600000.0000
total_estimate	0.9029
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	35.3 Å
skewness	0.184
kurtosis	-0.480
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	37360000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.917; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.985

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	HYDROXYETHYLTHIAZOLE KINASE
formula_weight	29629.6 kDa
ec_number	2.7.1.50
mutation	C198S
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	6592

MRGSHHHHHHGSMDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGATPFRTESARDIIREVRLAAIRGNAAEIAHTVGVTDWLIKGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHKLLTKVTGAGSLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKGPGSFQIELLNKLSTVTEQDVQEWATIERVTVS

Source

organism	Bacillus subtilis
ncbi_taxonomy_id	1423
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	342

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6. Citations (2)

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length_a	53.060 Å
length_b	100.890 Å
length_c	73.070 Å
angle_alpha	90.00 °
angle_beta	96.02 °
angle_gamma	90.00 °
z_pdb	6

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.800 Å
resolution_low	20.000 Å
r_factor	0.2300
r_work	0.2290
r_free	0.2530

fit	/app/data/saxs_computation/es/1esj/1esj.fit
pddf	/app/data/pr_computation/es/1esj/1esj.pr.out
profile	/app/data/saxs_computation/es/1esj/1esj.dat

CRYSTAL STRUCTURE OF THIAZOLE KINASE MUTANT (C198S)

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