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1eqm

;CRYSTAL STRUCTURE OF BINARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE WITH ADENOSINE-5'-DIPHOSPHATE ;

Method: X-RAY DIFFRACTION D_max: 42.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eqm
deposition_date	2000-04-05
title	;CRYSTAL STRUCTURE OF BINARY COMPLEX OF 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE WITH ADENOSINE-5'-DIPHOSPHATE ;
keywords	;PYROPHOSPHOKINASE, PYROPHOSPHORYL TRANSFER, FOLATE, HPPK, PTERIN, ANTIMICROBIAL AGENT, DRUG DESIGN, SUBSTRATE SPECIFICITY, 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	16.90 Å
rg_electron	15.70 Å
i0	6662580.00
molecular_weight	18489.0 kDa
excluded_volume	23055 Å³
envelope_volume	26534 Å³
shell_volume	14435 Å³
envelope_diameter	57.1 Å
shell_rg	21.43 Å
envelope_rg	16.02 Å
shape_rg	15.71 Å
total_rg	16.69 Å
total_atoms	1300
n_residues	158
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	42.6 Å
rg_real	16.24 Å
rg_real_error	0.03 Å
i0_real	6.3650e+06
i0_real_error	4.7060e+04
rg_reciprocal	16.84 Å
i0_reciprocal	6663000.0000
total_estimate	0.6858
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	20.2 Å
skewness	0.083
kurtosis	-0.517
angular_range	— – 0.4700 Å⁻¹
current_alpha	3.4810
highest_alpha	981000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.001; Oscil: 1.000; Stabil: 0.973; Sysdev: 0.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE
formula_weight	17966.5 kDa
ec_number	2.7.6.3
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1599

TVAYIAIGSNLASPLEQVNAALKALGDIPESHILTVSSFYRTPPLGPQDQPDYLNAAVALETSLAPEELLNHTQRIELQQGRVRKAERWGPRTLDLDIMLFGNEVINTERLTVPHYDMKNRGFMLWPLFEIAPELVFPDGEMLRQILHTRAFDKLNKW

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	PHOSPHATE ION
formula_weight	95.0 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ADENOSINE-5'-DIPHOSPHATE
formula_weight	427.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	258

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6. Citations (2)

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length_a	79.140 Å
length_b	52.800 Å
length_c	36.640 Å
angle_alpha	90.00 °
angle_beta	103.43 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.500 Å
resolution_low	20.000 Å
r_factor	0.1905
r_work	0.1886
r_free	0.2625

fit	/app/data/saxs_computation/eq/1eqm/1eqm.fit
pddf	/app/data/pr_computation/eq/1eqm/1eqm.pr.out
profile	/app/data/saxs_computation/eq/1eqm/1eqm.dat