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1aoq

CYTOCHROME CD1 NITRITE REDUCTASE WITH SUBSTRATE AND PRODUCT BOUND

Method: X-RAY DIFFRACTION D_max: 108.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aoq
deposition_date	1997-07-09
title	CYTOCHROME CD1 NITRITE REDUCTASE WITH SUBSTRATE AND PRODUCT BOUND
keywords	OXIDOREDUCTASE, ENZYME, NITRITE REDUCTASE; 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	33.04 Å
rg_electron	32.44 Å
i0	245764000.00
molecular_weight	125210.0 kDa
excluded_volume	155940 Å³
envelope_volume	182880 Å³
shell_volume	46353 Å³
envelope_diameter	110.6 Å
shell_rg	39.81 Å
envelope_rg	32.56 Å
shape_rg	32.45 Å
total_rg	32.92 Å
total_atoms	8830
n_residues	1110
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	108.2 Å
rg_real	33.04 Å
rg_real_error	0.70 Å
i0_real	2.4580e+08
i0_real_error	4.3990e+06
rg_reciprocal	33.04 Å
i0_reciprocal	245800000.0000
total_estimate	0.8894
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	36.1 Å
skewness	0.334
kurtosis	-0.460
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0001
highest_alpha	76980000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.990; Smooth: 0.917

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	NITRITE REDUCTASE
formula_weight	62605.7 kDa
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	9938

QEQVAPPKDPAAALEDHKTRTDNRYEPSLDNLAQQDVAAPGAPEGVTALSDAQYNEANKIYFERCAGCHGVLRKGATGKALTPDLTRDLGFDYLQSFITYASPAGMPNWGTSGELSAEQVDLMANYLLLDPAAPPEFGMKEMRESWKVHVAPEDRPTQQMNDWDLENLFSVTLRDAGQIALIDGSTYEIKTVLDTGYAVHISRLSASGRYLFVIGRDGKVNMIDLWMKEPTTVAEIKIGSEARSIETSKMEGWEDKYAIAGAYWPPQYVIMDGETLEPKKIQSTRGMTYDEQEYHPEPRVAAILASHYRPEFIVNVKETGKILLVDYTDLNNLKTTEISAERFLHDGGLDGSHRYFITAANARNKLVVIDTKEGKLVAIEDTGGQTPHPGRGANFVHPTFGPVWATSHMGDDSVALIGTDPEGHPDNAWKILDSFPALGGGSLFIKTHPNSQYLYVDATLNPEAEISGSVAVFDIKAMTGDGSDPEFKTLPIAEWAGITEGQPRVVQGEFNKDGTEVWFSVWNGKDQESALVVVDDKTLELKHVIKDERLVTPTGKFNVYNTMTDTY

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	HEME D
formula_weight	712.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	NITROGEN DIOXIDE
formula_weight	46.0 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	NITRIC OXIDE
formula_weight	30.0 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1108

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6. Citations (1)

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length_a	106.700 Å
length_b	60.600 Å
length_c	100.100 Å
angle_alpha	90.00 °
angle_beta	112.30 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.800 Å
resolution_low	30.000 Å
r_factor	0.1760
r_work	0.1760
r_free	0.1970

fit	/app/data/saxs_computation/ao/1aoq/1aoq.fit
pddf	/app/data/pr_computation/ao/1aoq/1aoq.pr.out
profile	/app/data/saxs_computation/ao/1aoq/1aoq.dat