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1a3o

ARTIFICIAL MUTANT (ALPHA Y42H) OF DEOXY HEMOGLOBIN

Method: X-RAY DIFFRACTION D_max: 70.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a3o
deposition_date	1998-01-22
title	ARTIFICIAL MUTANT (ALPHA Y42H) OF DEOXY 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	24.50 Å
rg_electron	23.28 Å
i0	62892000.00
molecular_weight	64205.0 kDa
excluded_volume	81148 Å³
envelope_volume	93918 Å³
shell_volume	32356 Å³
envelope_diameter	70.4 Å
shell_rg	31.21 Å
envelope_rg	23.00 Å
shape_rg	23.27 Å
total_rg	24.16 Å
total_atoms	4538
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	70.4 Å
rg_real	24.26 Å
rg_real_error	0.21 Å
i0_real	6.2890e+07
i0_real_error	7.7580e+05
rg_reciprocal	24.31 Å
i0_reciprocal	62890000.0000
total_estimate	0.9116
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.4 Å
skewness	0.007
kurtosis	-0.573
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0002
highest_alpha	14780000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.962; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.969; Smooth: 0.992

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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	15125.3 kDa
mutation	CHAIN A, C, Y42H
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,C
atom_count	4956

VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTHFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR

Entity 2 polymer

description	HEMOGLOBIN (BETA CHAIN)
formula_weight	15890.2 kDa
mutation	CHAIN A, C, Y42H
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	412

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6. Citations (1)

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length_a	62.440 Å
length_b	81.160 Å
length_c	53.320 Å
angle_alpha	90.00 °
angle_beta	99.65 °
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	0.1799
r_free	0.2265

fit	/app/data/saxs_computation/a3/1a3o/1a3o.fit
pddf	/app/data/pr_computation/a3/1a3o/1a3o.pr.out
profile	/app/data/saxs_computation/a3/1a3o/1a3o.dat

ARTIFICIAL MUTANT (ALPHA Y42H) OF DEOXY 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)