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1ay0

IDENTIFICATION OF CATALYTICALLY IMPORTANT RESIDUES IN YEAST TRANSKETOLASE

Method: X-RAY DIFFRACTION D_max: 94.2 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ay0
deposition_date	1997-11-13
title	IDENTIFICATION OF CATALYTICALLY IMPORTANT RESIDUES IN YEAST TRANSKETOLASE
keywords	TRANSKETOLASE MECHANISM, THIAMIN DIPHOSPHATE, MUTANT, TRANSFERASE, KETONE RESIDUES; 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	32.17 Å
rg_electron	31.42 Å
i0	330520000.00
molecular_weight	147940.0 kDa
excluded_volume	185730 Å³
envelope_volume	216140 Å³
shell_volume	54141 Å³
envelope_diameter	102.0 Å
shell_rg	40.64 Å
envelope_rg	31.72 Å
shape_rg	31.41 Å
total_rg	32.14 Å
total_atoms	10440
n_residues	1356
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	94.2 Å
rg_real	31.92 Å
rg_real_error	0.46 Å
i0_real	3.3050e+08
i0_real_error	4.5010e+06
rg_reciprocal	32.03 Å
i0_reciprocal	330500000.0000
total_estimate	0.6967
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	42.3 Å
skewness	0.100
kurtosis	-0.547
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	154700000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.966; Stabil: 1.000; Sysdev: 0.096; Positv: 1.000; Valcen: 0.976; Smooth: 0.891

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	TRANSKETOLASE
formula_weight	73820.3 kDa
ec_number	2.2.1.1
mutation	H263A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	10440

MTQFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNPTNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPGHPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTYVFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDEDVAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGYGSLHAGSHSVAGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTILKPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAKDSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSSGSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGAVRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPADGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDVANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYRLSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFTPEGVAERAQKTIAFYKGDKLISPLKKAF

Source

organism	Saccharomyces cerevisiae
common_name	;baker's yeast ;
ncbi_taxonomy_id	4932
host_organism	Saccharomyces cerevisiae

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	THIAMINE DIPHOSPHATE
formula_weight	425.3 kDa
src_method	syn
entity_count	2

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6. Citations (1)

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length_a	76.100 Å
length_b	113.600 Å
length_c	162.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.600 Å
resolution_low	5.500 Å
r_factor	0.1930
r_work	0.1930
r_free	0.2630

fit	/app/data/saxs_computation/ay/1ay0/1ay0.fit
pddf	/app/data/pr_computation/ay/1ay0/1ay0.pr.out
profile	/app/data/saxs_computation/ay/1ay0/1ay0.dat

IDENTIFICATION OF CATALYTICALLY IMPORTANT RESIDUES IN YEAST TRANSKETOLASE

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