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1ejt

CRYSTAL STRUCTURE OF THE H219Q VARIANT OF KLEBSIELLA AEROGENES UREASE

Method: X-RAY DIFFRACTION D_max: 100.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ejt
deposition_date	2000-03-04
title	CRYSTAL STRUCTURE OF THE H219Q VARIANT OF KLEBSIELLA AEROGENES UREASE
keywords	alpha-beta barrel, 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	29.83 Å
rg_electron	28.95 Å
i0	111767000.00
molecular_weight	82495.0 kDa
excluded_volume	102830 Å³
envelope_volume	123460 Å³
shell_volume	35987 Å³
envelope_diameter	103.8 Å
shell_rg	35.90 Å
envelope_rg	29.18 Å
shape_rg	28.96 Å
total_rg	29.53 Å
total_atoms	5791
n_residues	766
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	100.0 Å
rg_real	29.84 Å
rg_real_error	0.66 Å
i0_real	1.1180e+08
i0_real_error	1.6120e+06
rg_reciprocal	29.84 Å
i0_reciprocal	111800000.0000
total_estimate	0.6643
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	35.8 Å
skewness	0.361
kurtosis	-0.285
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	28650000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.864; Stabil: 1.000; Sysdev: 0.050; Positv: 1.000; Valcen: 0.983; Smooth: 0.906

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	UREASE ALPHA SUBUNIT
formula_weight	60399.3 kDa
ec_number	3.5.1.5
mutation	H219Q
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	C
atom_count	6201

MSNISRQAYADMFGPTVGDKVRLADTELWIEVEDDLTTYGEEVKFGGGKVIRDGMGQGQMLAADCVDLVLTNALIVDHWGIVKADIGVKDGRIFAIGKAGNPDIQPNVTIPIGAATEVIAAEGKIVTAGGIDTHIHWICPQQAEEALVSGVTTMVGGGTGPAAGTHATTCTPGPWYISRMLQAADSLPVNIGLLGKGNVSQPDALREQVAAGVIGLKIQEDWGATPAAIDCALTVADEMDIQVALHSDTLNESGFVEDTLAAIGGRTIHTFHTEGAGGGHAPDIITACAHPNILPSSTNPTLPYTLNTIDEHLDMLMVCHHLDPDIAEDVAFAESRIRRETIAAEDVLHDLGAFSLTSSDSQAMGRVGEVILRTWQVAHRMKVQRGALAEETGDNDNFRVKRYIAKYTINPALTHGIAHEVGSIEVGKLADLVVWSPAFFGVKPATVIKGGMIAIAPMGDINASIPTPQPVHYRPMFGALGSARHHCRLTFLSQAAAANGVAERLNLRSAIAVVKGCRTVQKADMVHNSLQPNITVDAQTYEVRVDGELITSEPADVLPMAQRYFLF

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 GAMMA SUBUNIT
formula_weight	11100.9 kDa
ec_number	3.5.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A

MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII

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 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	406

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6. Citations (1)

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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	2.000 Å
resolution_low	10.000 Å
r_factor	—
r_work	0.1730
r_free	—

fit	/app/data/saxs_computation/ej/1ejt/1ejt.fit
pddf	/app/data/pr_computation/ej/1ejt/1ejt.pr.out
profile	/app/data/saxs_computation/ej/1ejt/1ejt.dat

CRYSTAL STRUCTURE OF THE H219Q VARIANT OF KLEBSIELLA AEROGENES UREASE

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 (5)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 polymer

Polymer

Source

Entity 4 non-polymer

Entity 5 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)