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1a5o

K217C VARIANT OF KLEBSIELLA AEROGENES UREASE, CHEMICALLY RESCUED BY FORMATE AND NICKEL

Method: X-RAY DIFFRACTION D_max: 98.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a5o
deposition_date	1998-02-17
title	K217C 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	29.85 Å
rg_electron	28.97 Å
i0	111988000.00
molecular_weight	82480.0 kDa
excluded_volume	102770 Å³
envelope_volume	124340 Å³
shell_volume	36140 Å³
envelope_diameter	104.1 Å
shell_rg	35.90 Å
envelope_rg	29.25 Å
shape_rg	28.98 Å
total_rg	29.55 Å
total_atoms	5789
n_residues	767
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	98.6 Å
rg_real	29.86 Å
rg_real_error	0.74 Å
i0_real	1.1200e+08
i0_real_error	1.9430e+06
rg_reciprocal	29.86 Å
i0_reciprocal	112000000.0000
total_estimate	0.6664
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	35.4 Å
skewness	0.358
kurtosis	-0.290
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	29510000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 1.000; Sysdev: 0.050; Positv: 1.000; Valcen: 0.988; Smooth: 0.868

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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	K217C, C319A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5963

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	60209.1 kDa
ec_number	3.5.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	C

SNISRQAYADMFGPTVGDKVRLADTELWIEVEDDLTTYGEEVKFGGGKVIRDGMGQGQMLAADCVDLVLTNALIVDHWGIVKADIGVKDGRIFAIGKAGNPDIQPNVTIPIGAATEVIAAEGKIVTAGGIDTHIHWICPQQAEEALVSGVTTMVGGGTGPAAGTHATTCTPGPWYISRMLQAADSLPVNIGLLGKGNVSQPDALREQVAAGVIGLCIHEDWGATPAAIDCALTVADEMDIQVALHSDTLNESGFVEDTLAAIGGRTIHTFHTEGAGGGHAPDIITACAHPNILPSSTNPTLPYTLNTIDEHLDMLMVCHHLDPDIAEDVAFAESRIRRETIAAEDVLHDLGAFSLTSSDSQAMGRVGEVILRTWQVAHRMKVQRGALAEETGDNDNFRVKRYIAKYTINPALTHGIAHEVGSIEVGKLADLVVWSPAFFGVKPATVIKGGMIAIAPMGDINASIPTPQPVHYRPMFGALGSARHHCRLTFLSQAAAANGVAERLNLRSAIAVVKGCRTVQKADMVHNSLQPNITVDAQTYEVRVDGELITSEPADVLPMAQRYFLF

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	174

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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	2.500 Å
resolution_low	10.000 Å
r_factor	0.1810
r_work	0.1810
r_free	—

fit	/app/data/saxs_computation/a5/1a5o/1a5o.fit
pddf	/app/data/pr_computation/a5/1a5o/1a5o.pr.out
profile	/app/data/saxs_computation/a5/1a5o/1a5o.dat

K217C 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)