SPERM WHALE MYOGLOBIN N-BUTYL ISOCYANIDE AT PH 7.0

Method: X-RAY DIFFRACTION D_max: 51.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	104m
deposition_date	1997-12-18
title	SPERM WHALE MYOGLOBIN N-BUTYL ISOCYANIDE AT PH 7.0
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	16.67 Å
rg_electron	15.23 Å
i0	5719710.00
molecular_weight	17998.0 kDa
excluded_volume	22825 Å³
envelope_volume	25261 Å³
shell_volume	14076 Å³
envelope_diameter	52.4 Å
shell_rg	21.05 Å
envelope_rg	15.42 Å
shape_rg	15.20 Å
total_rg	16.41 Å
total_atoms	1271
n_residues	153
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	51.7 Å
rg_real	16.54 Å
rg_real_error	0.28 Å
i0_real	5.7200e+06
i0_real_error	6.0140e+04
rg_reciprocal	16.55 Å
i0_reciprocal	5720000.0000
total_estimate	0.8999
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.5 Å
skewness	0.087
kurtosis	-0.477
angular_range	— – 0.4750 Å⁻¹
current_alpha	0.0000
highest_alpha	854700.0000
n_real_points	78
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.913; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.969

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	MYOGLOBIN
formula_weight	17235.0 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1450

VLSEGEWQLVLHVWAKVEADVAGHGQDILIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGDFGADAQGAMNKALELFRKDIAAKYKELGYQG

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	179

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6. Citations (1)

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length_a	64.730 Å
length_b	30.910 Å
length_c	34.828 Å
angle_alpha	90.00 °
angle_beta	105.41 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.710 Å
resolution_low	5.000 Å
r_factor	0.1540
r_work	0.1540
r_free	0.2250

fit	/app/data/saxs_computation/04/104m/104m.fit
pddf	/app/data/pr_computation/04/104m/104m.pr.out
profile	/app/data/saxs_computation/04/104m/104m.dat

SPERM WHALE MYOGLOBIN N-BUTYL ISOCYANIDE AT PH 7.0

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