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1aob

E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD

Method: X-RAY DIFFRACTION D_max: 59.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aob
deposition_date	1997-06-30
title	E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD
keywords	TRANSFERASE (METHYLTRANSFERASE), SUBSTRATE MODULES, METHYLTRANSFERASE; METHYLTRANSFERASE
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	19.82 Å
rg_electron	18.32 Å
i0	16855300.00
molecular_weight	30824.0 kDa
excluded_volume	38432 Å³
envelope_volume	44709 Å³
shell_volume	20097 Å³
envelope_diameter	59.5 Å
shell_rg	24.91 Å
envelope_rg	18.50 Å
shape_rg	18.31 Å
total_rg	19.29 Å
total_atoms	2173
n_residues	264
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	59.5 Å
rg_real	19.65 Å
rg_real_error	0.32 Å
i0_real	1.6860e+07
i0_real_error	1.9060e+05
rg_reciprocal	19.68 Å
i0_reciprocal	16860000.0000
total_estimate	0.9065
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.8 Å
skewness	0.068
kurtosis	-0.493
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0000
highest_alpha	2927000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.938; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.985

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30515.7 kDa
ec_number	2.1.1.45
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2173

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2'-5'DIDEOXYURIDINE
formula_weight	212.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	FORMIC ACID
formula_weight	46.0 kDa
src_method	syn
entity_count	1

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6. Citations (1)

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length_a	133.020 Å
length_b	133.020 Å
length_c	133.020 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

space_group	I 21 3
int_tables_number	199
crystal_system	—

resolution	2.100 Å
resolution_low	8.000 Å
r_factor	0.1930
r_work	0.1930
r_free	0.2430

fit	/app/data/saxs_computation/ao/1aob/1aob.fit
pddf	/app/data/pr_computation/ao/1aob/1aob.pr.out
profile	/app/data/saxs_computation/ao/1aob/1aob.dat

E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH DDURD

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