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1a5n

K217A VARIANT OF KLEBSIELLA AEROGENES UREASE, CHEMICALLY RESCUED BY FORMATE AND NICKEL

Method: X-RAY DIFFRACTION D_max: 96.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a5n
deposition_date	1998-02-17
title	K217A VARIANT OF KLEBSIELLA AEROGENES UREASE, CHEMICALLY RESCUED BY FORMATE AND NICKEL
keywords	HYDROLASE (UREA AMIDO), MUTANT, NICKEL METALLOENZYME, HYDROLASE; 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	29.64 Å
rg_electron	28.73 Å
i0	107566000.00
molecular_weight	80763.0 kDa
excluded_volume	100690 Å³
envelope_volume	121260 Å³
shell_volume	35574 Å³
envelope_diameter	101.2 Å
shell_rg	35.60 Å
envelope_rg	28.97 Å
shape_rg	28.74 Å
total_rg	29.32 Å
total_atoms	5671
n_residues	752
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	96.1 Å
rg_real	29.64 Å
rg_real_error	0.81 Å
i0_real	1.0760e+08
i0_real_error	1.6550e+06
rg_reciprocal	29.64 Å
i0_reciprocal	107600000.0000
total_estimate	0.8224
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	36.3 Å
skewness	0.336
kurtosis	-0.327
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	29170000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.900; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	UREASE (GAMMA SUBUNIT)
formula_weight	11100.9 kDa
ec_number	3.5.1.5
mutation	K217A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5846

MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII

Source

organism	Klebsiella aerogenes
ncbi_taxonomy_id	28451
host_organism	Escherichia coli

Entity 2 polymer

description	UREASE (BETA SUBUNIT)
formula_weight	11125.7 kDa
ec_number	3.5.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

MIPGEYHVKPGQIALNTGRATCRVVVENHGDRPIQVGSHYHFAEVNPALKFDRQQAAGYRLNIPAGTAVRFEPGQKREVELVAFAGHRAVFGFRGEVMGPL

Source

organism	Klebsiella aerogenes
ncbi_taxonomy_id	28451
host_organism	Escherichia coli

Entity 3 polymer

description	UREASE (ALPHA SUBUNIT)
formula_weight	60177.1 kDa
ec_number	3.5.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	C

SNISRQAYADMFGPTVGDKVRLADTELWIEVEDDLTTYGEEVKFGGGKVIRDGMGQGQMLAADCVDLVLTNALIVDHWGIVKADIGVKDGRIFAIGKAGNPDIQPNVTIPIGAATEVIAAEGKIVTAGGIDTHIHWICPQQAEEALVSGVTTMVGGGTGPAAGTHATTCTPGPWYISRMLQAADSLPVNIGLLGKGNVSQPDALREQVAAGVIGLAIHEDWGATPAAIDCALTVADEMDIQVALHSDTLNESGFVEDTLAAIGGRTIHTFHTEGAGGGHAPDIITACAHPNILPSSTNPTLPYTLNTIDEHLDMLMVCHHLDPDIAEDVAFAESRIRRETIAAEDVLHDLGAFSLTSSDSQAMGRVGEVILRTWQVAHRMKVQRGALAEETGDNDNFRVKRYIAKYTINPALTHGIAHEVGSIEVGKLADLVVWSPAFFGVKPATVIKGGMIAIAPMGDINASIPTPQPVHYRPMFGALGSARHHCRLTFLSQAAAANGVAERLNLRSAIAVVKGCRTVQKADMVHNSLQPNITVDAQTYEVRVDGELITSEPADVLPMAQRYFLF

Source

organism	Klebsiella aerogenes
ncbi_taxonomy_id	28451
host_organism	Escherichia coli

Entity 4 non-polymer

description	NICKEL (II) ION
formula_weight	58.7 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	FORMIC ACID
formula_weight	46.0 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	175

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6. Citations (3)

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length_a	170.800 Å
length_b	170.800 Å
length_c	170.800 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	2.400 Å
resolution_low	10.000 Å
r_factor	0.1670
r_work	0.1670
r_free	—

fit	/app/data/saxs_computation/a5/1a5n/1a5n.fit
pddf	/app/data/pr_computation/a5/1a5n/1a5n.pr.out
profile	/app/data/saxs_computation/a5/1a5n/1a5n.dat

K217A VARIANT OF KLEBSIELLA AEROGENES UREASE, CHEMICALLY RESCUED BY FORMATE AND NICKEL

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

5. Entities & Polymer Info (6)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 polymer

Polymer

Source

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. Citations (3)

7. Files & Curves (10)

Files (7)

Curves (3)