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1d1x

BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 1,4-PBITU (H4B BOUND)

Method: X-RAY DIFFRACTION D_max: 93.5 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d1x
deposition_date	1999-09-21
title	BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 1,4-PBITU (H4B BOUND)
keywords	AHPHA-BETA FOLD, 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	29.92 Å
rg_electron	29.04 Å
i0	149569000.00
molecular_weight	96421.0 kDa
excluded_volume	120190 Å³
envelope_volume	144420 Å³
shell_volume	40820 Å³
envelope_diameter	94.0 Å
shell_rg	37.21 Å
envelope_rg	29.10 Å
shape_rg	29.07 Å
total_rg	29.68 Å
total_atoms	6784
n_residues	830
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	93.5 Å
rg_real	29.85 Å
rg_real_error	0.52 Å
i0_real	1.4960e+08
i0_real_error	1.9400e+06
rg_reciprocal	29.88 Å
i0_reciprocal	149600000.0000
total_estimate	0.9018
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.5 Å
skewness	0.282
kurtosis	-0.510
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	48350000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.940

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4. Crystallography & Experiment

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5. Entities & Polymer Info (9)

Entity 1 polymer

description	BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN
formula_weight	49710.1 kDa
ec_number	1.14.13.39
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	7156

SRAPAPATPHAPDHSPAPNSPTLTRPPEGPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW

Source

organism	Bos taurus
common_name	cattle
ncbi_taxonomy_id	9913
host_organism	Escherichia coli

Entity 2 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

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

Entity 5 non-polymer

description	5,6,7,8-TETRAHYDROBIOPTERIN
formula_weight	241.2 kDa
src_method	syn
entity_count	2

Entity 6 non-polymer

description	2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
formula_weight	282.4 kDa
src_method	syn
entity_count	2

Entity 7 non-polymer

description	CACODYLIC ACID
formula_weight	138.0 kDa
src_method	syn
entity_count	2

Entity 8 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	2

Entity 9 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	372

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6. Citations (3)

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length_a	58.530 Å
length_b	106.730 Å
length_c	156.730 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.000 Å
resolution_low	36.610 Å
r_factor	0.2200
r_work	0.2200
r_free	0.2540

fit	/app/data/saxs_computation/d1/1d1x/1d1x.fit
pddf	/app/data/pr_computation/d1/1d1x/1d1x.pr.out
profile	/app/data/saxs_computation/d1/1d1x/1d1x.dat