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1ei6

CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WITH PHOSPHONOFORMATE

Method: X-RAY DIFFRACTION D_max: 133.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ei6
deposition_date	2000-02-24
title	CRYSTAL STRUCTURE OF PHOSPHONOACETATE HYDROLASE COMPLEXED WITH PHOSPHONOFORMATE
keywords	Phosphonoacetate, Hydrolase, zinc; HYDROLASE
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	39.27 Å
rg_electron	38.96 Å
i0	461118000.00
molecular_weight	174490.0 kDa
excluded_volume	217990 Å³
envelope_volume	274150 Å³
shell_volume	58141 Å³
envelope_diameter	135.8 Å
shell_rg	44.83 Å
envelope_rg	38.76 Å
shape_rg	38.97 Å
total_rg	39.22 Å
total_atoms	12252
n_residues	1603
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	133.5 Å
rg_real	39.35 Å
rg_real_error	1.10 Å
i0_real	4.6110e+08
i0_real_error	8.6710e+06
rg_reciprocal	39.30 Å
i0_reciprocal	461100000.0000
total_estimate	0.8750
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	46.7 Å
skewness	0.395
kurtosis	-0.303
angular_range	— – 0.2000 Å⁻¹
current_alpha	0.0000
highest_alpha	118400000.0000
n_real_points	41
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.845; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.862

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PHOSPHONOACETATE HYDROLASE
formula_weight	44138.0 kDa
ec_number	3.11.1.2
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	12751

TNLISVNSRSYRLSSAPTIVICVDGCEQEYINQAIQAGQAPFLAELTGFGTVLTGDCVVPSFTNPNNLSIVTGAPPSVHGICGNFFFDQETQEEVLMNDAKYLRAPTILAEMAKAGQLVAVVTAKDKLRNLLGHQLKGICFSAEKADQVNLEEHGVENILARVGMPVPSVYSADLSEFVFAAGLSLLTNERPDFMYLSTTDYVQHKHAPGTPEANAFYAMMDSYFKRYHEQGAIVAITADHGMNAKTDAIGRPNILFLQDLLDAQYGAQRTRVLLPITDPYVVHHGALGSYATVYLRDAVPQRDAIDFLAGIAGVEAVLTRSQACQRFELPEDRIGDLVVLGERLTVLGSAADKHDLSGLTVPLRSHGGVSEQKVPLIFNRKLVGLDSPGRLRNFDIIDLALNHLA

Source

organism	Pseudomonas fluorescens
ncbi_taxonomy_id	294
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	8

Entity 3 non-polymer

description	PHOSPHONOFORMIC ACID
formula_weight	126.0 kDa
src_method	syn
entity_count	3

Entity 4 non-polymer

description	L(+)-TARTARIC ACID
formula_weight	150.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	499

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6. Citations (1)

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length_a	57.500 Å
length_b	129.540 Å
length_c	133.380 Å
angle_alpha	90.00 °
angle_beta	96.90 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.100 Å
resolution_low	20.000 Å
r_factor	0.1940
r_work	0.1920
r_free	0.2490

fit	/app/data/saxs_computation/ei/1ei6/1ei6.fit
pddf	/app/data/pr_computation/ei/1ei6/1ei6.pr.out
profile	/app/data/saxs_computation/ei/1ei6/1ei6.dat