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1aiq

CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT

Method: X-RAY DIFFRACTION D_max: 73.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aiq
deposition_date	1997-04-23
title	CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT
keywords	TRANSFERASE, METHYLTRANSFERASE; 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	24.29 Å
rg_electron	22.97 Å
i0	64837400.00
molecular_weight	62543.0 kDa
excluded_volume	77931 Å³
envelope_volume	88024 Å³
shell_volume	30697 Å³
envelope_diameter	74.0 Å
shell_rg	31.25 Å
envelope_rg	23.20 Å
shape_rg	22.97 Å
total_rg	23.87 Å
total_atoms	4412
n_residues	526
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	73.5 Å
rg_real	24.13 Å
rg_real_error	0.27 Å
i0_real	6.4840e+07
i0_real_error	7.5650e+05
rg_reciprocal	24.17 Å
i0_reciprocal	64840000.0000
total_estimate	0.9047
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.5 Å
skewness	0.182
kurtosis	-0.403
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	16320000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.979

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30531.6 kDa
ec_number	2.1.1.45
mutation	R126E
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4588

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSERIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	;2'-DEOXYURIDINE 5'-MONOPHOSPHATE ;
formula_weight	308.2 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
formula_weight	477.5 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	176

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6. Citations (1)

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length_a	126.610 Å
length_b	126.610 Å
length_c	67.300 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 63
int_tables_number	173
crystal_system	—

resolution	2.200 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1630
r_free	—

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

CRYSTAL STRUCTURE OF THYMIDYLATE SYNTHASE R126E MUTANT

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