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1bq2

E. COLI THYMIDYLATE SYNTHASE MUTANT N177A

Method: X-RAY DIFFRACTION D_max: 59.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bq2
deposition_date	1998-08-20
title	E. COLI THYMIDYLATE SYNTHASE MUTANT N177A
keywords	METHYLTRANSFERASE, TRANSFERASE, SUBSTRATE MODULES; 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	19.86 Å
rg_electron	18.34 Å
i0	16488500.00
molecular_weight	30523.0 kDa
excluded_volume	38102 Å³
envelope_volume	44415 Å³
shell_volume	20013 Å³
envelope_diameter	59.6 Å
shell_rg	24.82 Å
envelope_rg	18.46 Å
shape_rg	18.33 Å
total_rg	19.31 Å
total_atoms	2617
n_residues	264
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	59.8 Å
rg_real	19.69 Å
rg_real_error	0.24 Å
i0_real	1.6490e+07
i0_real_error	2.0180e+05
rg_reciprocal	19.72 Å
i0_reciprocal	16490000.0000
total_estimate	0.9036
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.9 Å
skewness	0.052
kurtosis	-0.497
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0000
highest_alpha	2707000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.957

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	THYMIDYLATE SYNTHASE
formula_weight	30472.6 kDa
ec_number	2.1.1.45
mutation	N177A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2803

MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFAIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI

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	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	62

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6. Citations (1)

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length_a	133.060 Å
length_b	133.060 Å
length_c	133.060 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

space_group	I 21 3
int_tables_number	199
crystal_system	—

resolution	2.200 Å
resolution_low	8.000 Å
r_factor	0.1720
r_work	0.1720
r_free	0.2170

fit	/app/data/saxs_computation/bq/1bq2/1bq2.fit
pddf	/app/data/pr_computation/bq/1bq2/1bq2.pr.out
profile	/app/data/saxs_computation/bq/1bq2/1bq2.dat

E. COLI THYMIDYLATE SYNTHASE MUTANT N177A

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