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1f4c

CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL

Method: X-RAY DIFFRACTION D_max: 73.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f4c
deposition_date	2000-06-07
title	CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COVALENTLY MODIFIED AT C146 WITH N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
keywords	E. Coli Thymidylate Synthase Modified at Cysteine 146, 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	24.41 Å
rg_electron	22.98 Å
i0	64336800.00
molecular_weight	61757.0 kDa
excluded_volume	76787 Å³
envelope_volume	87915 Å³
shell_volume	30656 Å³
envelope_diameter	74.2 Å
shell_rg	31.22 Å
envelope_rg	23.24 Å
shape_rg	22.97 Å
total_rg	23.89 Å
total_atoms	4344
n_residues	521
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	73.8 Å
rg_real	24.25 Å
rg_real_error	0.32 Å
i0_real	6.4340e+07
i0_real_error	7.5550e+05
rg_reciprocal	24.28 Å
i0_reciprocal	64340000.0000
total_estimate	0.9040
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.6 Å
skewness	0.185
kurtosis	-0.394
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	15850000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.927; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.977

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30559.7 kDa
ec_number	2.1.1.45
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4876

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	5

Entity 3 non-polymer

description	N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
formula_weight	328.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	509

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6. Citations (1)

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length_a	126.220 Å
length_b	126.220 Å
length_c	67.020 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	2.000 Å
resolution_low	10.000 Å
r_factor	0.2020
r_work	0.1980
r_free	0.2680

fit	/app/data/saxs_computation/f4/1f4c/1f4c.fit
pddf	/app/data/pr_computation/f4/1f4c/1f4c.pr.out
profile	/app/data/saxs_computation/f4/1f4c/1f4c.dat