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1duo

SPERM WHALE METAQUOMYOGLOBIN PROXIMAL HISTIDINE MUTANT H93G WITH 1-METHYLIMIDAZOLE AS PROXIMAL LIGAND.

Method: X-RAY DIFFRACTION D_max: 51.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1duo
deposition_date	2000-01-18
title	SPERM WHALE METAQUOMYOGLOBIN PROXIMAL HISTIDINE MUTANT H93G WITH 1-METHYLIMIDAZOLE AS PROXIMAL LIGAND.
keywords	Myoglobin, ligand substitution, heme protein, 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	16.44 Å
rg_electron	15.05 Å
i0	5286890.00
molecular_weight	17332.0 kDa
excluded_volume	21986 Å³
envelope_volume	24132 Å³
shell_volume	13664 Å³
envelope_diameter	51.4 Å
shell_rg	20.70 Å
envelope_rg	15.25 Å
shape_rg	15.04 Å
total_rg	16.16 Å
total_atoms	1227
n_residues	152
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	51.0 Å
rg_real	16.32 Å
rg_real_error	0.23 Å
i0_real	5.2870e+06
i0_real_error	5.5640e+04
rg_reciprocal	16.33 Å
i0_reciprocal	5287000.0000
total_estimate	0.8997
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.6 Å
skewness	0.098
kurtosis	-0.441
angular_range	— – 0.4850 Å⁻¹
current_alpha	0.0000
highest_alpha	718800.0000
n_real_points	79
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	SPERM WHALE METAQUOMYOGLOBIN VARIANT H93G
formula_weight	17153.9 kDa
mutation	H93G
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1251

VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSGATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG

Source

organism	Physeter catodon
common_name	sperm whale
ncbi_taxonomy_id	9755
host_organism	Escherichia coli

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	1-METHYLIMIDAZOLE
formula_weight	83.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	24

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6. Citations (2)

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length_a	40.161 Å
length_b	49.033 Å
length_c	79.240 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.000 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1810
r_free	—

fit	/app/data/saxs_computation/du/1duo/1duo.fit
pddf	/app/data/pr_computation/du/1duo/1duo.pr.out
profile	/app/data/saxs_computation/du/1duo/1duo.dat

SPERM WHALE METAQUOMYOGLOBIN PROXIMAL HISTIDINE MUTANT H93G WITH 1-METHYLIMIDAZOLE AS PROXIMAL LIGAND.

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