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1bq1

;E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ;

Method: X-RAY DIFFRACTION D_max: 74.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bq1
deposition_date	1998-08-20
title	;E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ;
keywords	TRANSFERASE, ACTIVE SITE MUTANT, REACTION INTERMEDIATE; 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	24.43 Å
rg_electron	23.10 Å
i0	64683900.00
molecular_weight	62515.0 kDa
excluded_volume	77948 Å³
envelope_volume	89091 Å³
shell_volume	30923 Å³
envelope_diameter	73.8 Å
shell_rg	31.29 Å
envelope_rg	23.30 Å
shape_rg	23.10 Å
total_rg	23.99 Å
total_atoms	5350
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	74.2 Å
rg_real	24.26 Å
rg_real_error	0.33 Å
i0_real	6.4680e+07
i0_real_error	8.4890e+05
rg_reciprocal	24.30 Å
i0_reciprocal	64690000.0000
total_estimate	0.9033
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	31.8 Å
skewness	0.177
kurtosis	-0.394
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	15020000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.983

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30516.6 kDa
ec_number	2.1.1.45
mutation	N177A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6034

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFAIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

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	228

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6. Citations (1)

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length_a	127.221 Å
length_b	127.221 Å
length_c	68.178 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	2.500 Å
resolution_low	7.000 Å
r_factor	0.1520
r_work	0.1520
r_free	0.2400

fit	/app/data/saxs_computation/bq/1bq1/1bq1.fit
pddf	/app/data/pr_computation/bq/1bq1/1bq1.pr.out
profile	/app/data/saxs_computation/bq/1bq1/1bq1.dat

;E. COLI THYMIDYLATE SYNTHASE MUTANT N177A IN COMPLEX WITH CB3717 AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ;

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