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1et5

CRYSTAL STRUCTURE OF NITRITE REDUCTASE ASP98ASN MUTANT FROM ALCALIGENES FAECALIS S-6

Method: X-RAY DIFFRACTION D_max: 77.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1et5
deposition_date	2000-04-12
title	CRYSTAL STRUCTURE OF NITRITE REDUCTASE ASP98ASN MUTANT FROM ALCALIGENES FAECALIS S-6
keywords	Greek key beta barrel domain, OXIDOREDUCTASE; OXIDOREDUCTASE
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	21.70 Å
rg_electron	20.70 Å
i0	22835900.00
molecular_weight	36507.0 kDa
excluded_volume	45612 Å³
envelope_volume	54371 Å³
shell_volume	21979 Å³
envelope_diameter	83.7 Å
shell_rg	27.46 Å
envelope_rg	21.50 Å
shape_rg	20.68 Å
total_rg	21.64 Å
total_atoms	2564
n_residues	336
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	77.5 Å
rg_real	21.70 Å
rg_real_error	0.60 Å
i0_real	2.2840e+07
i0_real_error	3.3800e+05
rg_reciprocal	21.70 Å
i0_reciprocal	22840000.0000
total_estimate	0.7678
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	24.3 Å
skewness	0.394
kurtosis	-0.126
angular_range	— – 0.3650 Å⁻¹
current_alpha	0.0000
highest_alpha	5691000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.687; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.920; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	NITRITE REDUCTASE
formula_weight	36877.7 kDa
ec_number	1.7.99.3
mutation	D98N
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2832

ATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNINFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGTIEGR

Source

organism	Alcaligenes faecalis
ncbi_taxonomy_id	511
host_organism	Escherichia coli

Entity 2 non-polymer

description	COPPER (II) ION
formula_weight	63.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	268

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6. Citations (1)

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length_a	127.940 Å
length_b	127.940 Å
length_c	66.426 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	9

space_group	H 3
int_tables_number	146
crystal_system	—

resolution	1.900 Å
resolution_low	500.000 Å
r_factor	0.1850
r_work	0.1850
r_free	0.2140

fit	/app/data/saxs_computation/et/1et5/1et5.fit
pddf	/app/data/pr_computation/et/1et5/1et5.pr.out
profile	/app/data/saxs_computation/et/1et5/1et5.dat

CRYSTAL STRUCTURE OF NITRITE REDUCTASE ASP98ASN MUTANT FROM ALCALIGENES FAECALIS S-6

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