SPERM WHALE MYOGLOBIN D122N N-BUTYL ISOCYANIDE AT PH 9.0

Method: X-RAY DIFFRACTION D_max: 50.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	111m
deposition_date	1997-12-24
title	SPERM WHALE MYOGLOBIN D122N N-BUTYL ISOCYANIDE AT PH 9.0
keywords	LIGAND BINDING, OXYGEN STORAGE, OXYGEN BINDING, HEME, OXYGEN TRANSPORT; 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	16.64 Å
rg_electron	15.19 Å
i0	5806570.00
molecular_weight	18129.0 kDa
excluded_volume	22988 Å³
envelope_volume	25211 Å³
shell_volume	14068 Å³
envelope_diameter	51.3 Å
shell_rg	21.00 Å
envelope_rg	15.38 Å
shape_rg	15.16 Å
total_rg	16.38 Å
total_atoms	1279
n_residues	154
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	50.3 Å
rg_real	16.51 Å
rg_real_error	0.26 Å
i0_real	5.8070e+06
i0_real_error	6.3070e+04
rg_reciprocal	16.52 Å
i0_reciprocal	5807000.0000
total_estimate	0.6739
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	20.9 Å
skewness	0.082
kurtosis	-0.461
angular_range	— – 0.4800 Å⁻¹
current_alpha	0.0000
highest_alpha	826400.0000
n_real_points	78
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 0.995; Sysdev: 0.338; Positv: 1.000; Valcen: 0.985; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	MYOGLOBIN
formula_weight	17365.2 kDa
mutation	INS(M0), D122N
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1433

MVLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG

Source

organism	Physeter catodon
common_name	sperm whale
ncbi_taxonomy_id	9755
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

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

Entity 4 non-polymer

description	N-BUTYL ISOCYANIDE
formula_weight	83.1 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	154

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6. Citations (1)

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length_a	91.543 Å
length_b	91.543 Å
length_c	45.745 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 6
int_tables_number	168
crystal_system	—

resolution	1.880 Å
resolution_low	5.000 Å
r_factor	0.1650
r_work	0.1650
r_free	0.2220

fit	/app/data/saxs_computation/11/111m/111m.fit
pddf	/app/data/pr_computation/11/111m/111m.pr.out
profile	/app/data/saxs_computation/11/111m/111m.dat