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1a54

PHOSPHATE-BINDING PROTEIN MUTANT A197C LABELLED WITH A COUMARIN FLUOROPHORE AND BOUND TO DIHYDROGENPHOSPHATE ION

Method: X-RAY DIFFRACTION D_max: 70.1 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a54
deposition_date	1998-02-19
title	PHOSPHATE-BINDING PROTEIN MUTANT A197C LABELLED WITH A COUMARIN FLUOROPHORE AND BOUND TO DIHYDROGENPHOSPHATE ION
keywords	PHOSPHOTRANSFERASE, TRANSPORT, COUMARIN, FLUOROPHORE; PHOSPHOTRANSFERASE
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	20.85 Å
rg_electron	19.91 Å
i0	20291200.00
molecular_weight	34645.0 kDa
excluded_volume	43523 Å³
envelope_volume	49251 Å³
shell_volume	20790 Å³
envelope_diameter	72.8 Å
shell_rg	26.30 Å
envelope_rg	20.29 Å
shape_rg	19.86 Å
total_rg	20.93 Å
total_atoms	2452
n_residues	321
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	70.1 Å
rg_real	20.85 Å
rg_real_error	0.46 Å
i0_real	2.0290e+07
i0_real_error	2.8510e+05
rg_reciprocal	20.85 Å
i0_reciprocal	20290000.0000
total_estimate	0.5893
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	25.4 Å
skewness	0.424
kurtosis	-0.090
angular_range	— – 0.3800 Å⁻¹
current_alpha	0.0000
highest_alpha	5038000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.710; Stabil: 1.000; Sysdev: 0.177; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	Phosphate-binding protein PstS
formula_weight	34489.7 kDa
mutation	A197C
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2817

EASLTGAGATFPAPVYAKWADTYQKETGNKVNYQGIGSSGGVKQIIANTVDFGASDAPLSDEKLAQEGLFQFPTVIGGVVLAVNIPGLKSGELVLDGKTLGDIYLGKIKKWDDEAIAKLNPGLKLPSQNIAVVRRADGSGTSFVFTSYLAKVNEEWKNNVGTGSTVKWPIGLGGKGNDGIAAFVQRLPGAIGYVEYCYAKQNNLAYTKLISADGKPVSPTEENFANAAKGADWSKTFAQDLTNQKGEDAWPITSTTFILIHKDQKKPEQGTEVLKFFDWAYKTGAKQANDLDYASLPDSVVEQVRAAWKTNIKDSSGKPLY

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	DIHYDROGENPHOSPHATE ION
formula_weight	97.0 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
formula_weight	383.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	334

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6. Citations (2)

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length_a	41.498 Å
length_b	62.651 Å
length_c	122.608 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.600 Å
resolution_low	12.000 Å
r_factor	—
r_work	0.1770
r_free	0.2080

fit	/app/data/saxs_computation/a5/1a54/1a54.fit
pddf	/app/data/pr_computation/a5/1a54/1a54.pr.out
profile	/app/data/saxs_computation/a5/1a54/1a54.dat

PHOSPHATE-BINDING PROTEIN MUTANT A197C LABELLED WITH A COUMARIN FLUOROPHORE AND BOUND TO DIHYDROGENPHOSPHATE ION

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