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1an5

E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717

Method: X-RAY DIFFRACTION D_max: 73.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1an5
deposition_date	1997-06-26
title	E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717
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	24.36 Å
rg_electron	23.06 Å
i0	64096700.00
molecular_weight	62176.0 kDa
excluded_volume	77512 Å³
envelope_volume	88418 Å³
shell_volume	30777 Å³
envelope_diameter	73.1 Å
shell_rg	31.26 Å
envelope_rg	23.25 Å
shape_rg	23.05 Å
total_rg	23.95 Å
total_atoms	4386
n_residues	528
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	73.7 Å
rg_real	24.20 Å
rg_real_error	0.32 Å
i0_real	6.4100e+07
i0_real_error	8.9460e+05
rg_reciprocal	24.24 Å
i0_reciprocal	64100000.0000
total_estimate	0.9036
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.6 Å
skewness	0.184
kurtosis	-0.395
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	16050000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.928; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.973

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30543.7 kDa
ec_number	2.1.1.45
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4558

XMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

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	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	172

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6. Citations (1)

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length_a	127.300 Å
length_b	127.300 Å
length_c	67.930 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	2.600 Å
resolution_low	8.000 Å
r_factor	0.1930
r_work	0.1930
r_free	0.2660

fit	/app/data/saxs_computation/an/1an5/1an5.fit
pddf	/app/data/pr_computation/an/1an5/1an5.pr.out
profile	/app/data/saxs_computation/an/1an5/1an5.dat

E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH CB3717

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