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1bpj

THYMIDYLATE SYNTHASE R178T, R179T DOUBLE MUTANT

Method: X-RAY DIFFRACTION D_max: 66.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bpj
deposition_date	1998-08-11
title	THYMIDYLATE SYNTHASE R178T, R179T DOUBLE MUTANT
keywords	TRANSFERASE (METHYLTRANSFERASE), TRANSFERASE, METHYLTRANSFERASE, NUCLEOTIDE BIOSYNTHESIS; 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	21.49 Å
rg_electron	20.15 Å
i0	22314400.00
molecular_weight	36803.0 kDa
excluded_volume	46285 Å³
envelope_volume	54115 Å³
shell_volume	22343 Å³
envelope_diameter	67.4 Å
shell_rg	26.81 Å
envelope_rg	20.19 Å
shape_rg	20.14 Å
total_rg	21.07 Å
total_atoms	2606
n_residues	316
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	66.6 Å
rg_real	21.34 Å
rg_real_error	0.39 Å
i0_real	2.2310e+07
i0_real_error	3.0680e+05
rg_reciprocal	21.37 Å
i0_reciprocal	22310000.0000
total_estimate	0.9031
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.4 Å
skewness	0.102
kurtosis	-0.464
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	3139000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.917; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (THYMIDYLATE SYNTHASE)
formula_weight	36518.3 kDa
ec_number	2.1.1.45
mutation	R178T, R179T
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2664

MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSTTLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV

Source

organism	Lactobacillus casei
ncbi_taxonomy_id	1582
host_organism	Escherichia coli

Entity 2 non-polymer

description	POTASSIUM ION
formula_weight	39.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	;2'-DEOXYURIDINE 5'-MONOPHOSPHATE ;
formula_weight	308.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	58

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6. Citations (4)

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length_a	78.800 Å
length_b	78.800 Å
length_c	243.800 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 61 2 2
int_tables_number	178
crystal_system	—

resolution	2.400 Å
resolution_low	7.000 Å
r_factor	0.1900
r_work	0.1900
r_free	0.2810

fit	/app/data/saxs_computation/bp/1bpj/1bpj.fit
pddf	/app/data/pr_computation/bp/1bpj/1bpj.pr.out
profile	/app/data/saxs_computation/bp/1bpj/1bpj.dat

THYMIDYLATE SYNTHASE R178T, R179T DOUBLE MUTANT

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