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1axw

;E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ;

Method: X-RAY DIFFRACTION D_max: 75.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1axw
deposition_date	1997-10-23
title	;E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) AND 2'-DEOXYURIDINE 5'-MONOPHOSPHATE (DUMP) ;
keywords	METHYLTRANSFERASE, TRANSFERASE, INHIBITOR; 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	24.37 Å
rg_electron	23.06 Å
i0	65410100.00
molecular_weight	62557.0 kDa
excluded_volume	77879 Å³
envelope_volume	88772 Å³
shell_volume	30853 Å³
envelope_diameter	73.5 Å
shell_rg	31.34 Å
envelope_rg	23.28 Å
shape_rg	23.06 Å
total_rg	23.96 Å
total_atoms	4412
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	75.6 Å
rg_real	24.21 Å
rg_real_error	0.33 Å
i0_real	6.5410e+07
i0_real_error	8.5640e+05
rg_reciprocal	24.25 Å
i0_reciprocal	65410000.0000
total_estimate	0.8990
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.2 Å
skewness	0.184
kurtosis	-0.396
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	16170000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.901; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.987

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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	4600

XMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

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	METHOTREXATE
formula_weight	454.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	188

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6. Citations (3)

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length_a	127.340 Å
length_b	127.340 Å
length_c	68.060 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	1.700 Å
resolution_low	50.000 Å
r_factor	0.2170
r_work	0.2170
r_free	0.2650

fit	/app/data/saxs_computation/ax/1axw/1axw.fit
pddf	/app/data/pr_computation/ax/1axw/1axw.pr.out
profile	/app/data/saxs_computation/ax/1axw/1axw.dat

;E. COLI THYMIDYLATE SYNTHASE IN COMPLEX WITH METHOTREXATE (MTX) 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