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1a3n

DEOXY HUMAN HEMOGLOBIN

Method: X-RAY DIFFRACTION D_max: 69.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a3n
deposition_date	1998-01-22
title	DEOXY HUMAN HEMOGLOBIN
keywords	OXYGEN TRANSPORT, HEME, RESPIRATORY PROTEIN, ERYTHROCYTE; OXYGEN TRANSPORT
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	24.66 Å
rg_electron	23.39 Å
i0	62913300.00
molecular_weight	64257.0 kDa
excluded_volume	81276 Å³
envelope_volume	95083 Å³
shell_volume	32571 Å³
envelope_diameter	70.8 Å
shell_rg	31.37 Å
envelope_rg	23.11 Å
shape_rg	23.38 Å
total_rg	24.30 Å
total_atoms	4542
n_residues	572
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	69.6 Å
rg_real	24.41 Å
rg_real_error	0.37 Å
i0_real	6.2910e+07
i0_real_error	8.1000e+05
rg_reciprocal	24.47 Å
i0_reciprocal	62920000.0000
total_estimate	0.9134
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.1 Å
skewness	0.003
kurtosis	-0.573
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	14260000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.973; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.988

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HEMOGLOBIN (ALPHA CHAIN)
formula_weight	15150.4 kDa
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,C
atom_count	4997

VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR

Entity 2 polymer

description	HEMOGLOBIN (BETA CHAIN)
formula_weight	15890.2 kDa
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	B,D

VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH

Entity 3 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	451

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6. Citations (1)

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length_a	62.650 Å
length_b	82.430 Å
length_c	53.530 Å
angle_alpha	90.00 °
angle_beta	99.61 °
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	15.000 Å
r_factor	—
r_work	0.1708
r_free	0.2204

fit	/app/data/saxs_computation/a3/1a3n/1a3n.fit
pddf	/app/data/pr_computation/a3/1a3n/1a3n.pr.out
profile	/app/data/saxs_computation/a3/1a3n/1a3n.dat

DEOXY HUMAN HEMOGLOBIN

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 (4)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)