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1as8

STRUCTURE OF NITRITE BOUND TO REDUCED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE

Method: X-RAY DIFFRACTION D_max: 81.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1as8
deposition_date	1997-08-13
title	STRUCTURE OF NITRITE BOUND TO REDUCED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE
keywords	OXIDOREDUCTASE, NITRITE, COPPER, DENITRIFICATION; 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	28.58 Å
rg_electron	27.58 Å
i0	186557000.00
molecular_weight	109270.0 kDa
excluded_volume	136680 Å³
envelope_volume	156370 Å³
shell_volume	44534 Å³
envelope_diameter	87.9 Å
shell_rg	37.02 Å
envelope_rg	27.81 Å
shape_rg	27.55 Å
total_rg	28.52 Å
total_atoms	9243
n_residues	1008
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	81.4 Å
rg_real	28.40 Å
rg_real_error	0.29 Å
i0_real	1.8660e+08
i0_real_error	2.1480e+06
rg_reciprocal	28.48 Å
i0_reciprocal	186600000.0000
total_estimate	0.9032
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	37.0 Å
skewness	0.100
kurtosis	-0.570
angular_range	— – 0.2750 Å⁻¹
current_alpha	0.0000
highest_alpha	61330000.0000
n_real_points	56
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.983; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.809

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	NITRITE REDUCTASE
formula_weight	37063.9 kDa
ec_number	1.7.99.3
src_method	man
entity_count	3

Polymer

type	polypeptide(L)
strand_id	A,B,C
atom_count	11412

QGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT

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	6

Entity 3 non-polymer

description	NITRITE ION
formula_weight	46.0 kDa
src_method	syn
entity_count	3

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	723

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6. Citations (3)

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length_a	61.100 Å
length_b	102.800 Å
length_c	146.300 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	12

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.850 Å
resolution_low	10.000 Å
r_factor	0.1940
r_work	0.1940
r_free	—

fit	/app/data/saxs_computation/as/1as8/1as8.fit
pddf	/app/data/pr_computation/as/1as8/1as8.pr.out
profile	/app/data/saxs_computation/as/1as8/1as8.dat

STRUCTURE OF NITRITE BOUND TO REDUCED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE

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