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1bs3

P.SHERMANII SOD(FE+3) FLUORIDE

Method: X-RAY DIFFRACTION D_max: 78.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bs3
deposition_date	1998-08-31
title	P.SHERMANII SOD(FE+3) FLUORIDE
keywords	SUPEROXIDE DISMUTASE, FLUORIDE, 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	23.68 Å
rg_electron	22.81 Å
i0	34334200.00
molecular_weight	45364.0 kDa
excluded_volume	56709 Å³
envelope_volume	66714 Å³
shell_volume	24529 Å³
envelope_diameter	79.1 Å
shell_rg	29.71 Å
envelope_rg	23.09 Å
shape_rg	22.79 Å
total_rg	23.71 Å
total_atoms	3212
n_residues	402
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	78.7 Å
rg_real	23.63 Å
rg_real_error	0.45 Å
i0_real	3.4330e+07
i0_real_error	4.3070e+05
rg_reciprocal	23.64 Å
i0_reciprocal	34330000.0000
total_estimate	0.8915
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	28.3 Å
skewness	0.285
kurtosis	-0.376
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	7048000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.867; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.995

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	SUPEROXIDE DISMUTASE
formula_weight	22659.3 kDa
ec_number	1.15.1.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3690

AVYTLPELPYDYSALEPYISGEIMELHHDKHHKAYVDGANTALDKLAEARDKADFGAINKLEKDLAFNLAGHVNHSVFWKNMAPKGSAPERPTDELGAAIDEFFGSFDNMKAQFTAAATGIQGSGWASLVWDPLGKRINTLQFYDHQNNLPAGSIPLLQLDMWEHAFYLQYKNVKGDYVKSWWNVVNWDDVALRFSEARVA

Entity 2 non-polymer

description	FE (III) ION
formula_weight	55.8 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	FLUORIDE ION
formula_weight	19.0 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	478

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6. Citations (1)

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length_a	79.420 Å
length_b	85.280 Å
length_c	108.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.550 Å
resolution_low	9.000 Å
r_factor	0.1740
r_work	0.1740
r_free	0.2060

fit	/app/data/saxs_computation/bs/1bs3/1bs3.fit
pddf	/app/data/pr_computation/bs/1bs3/1bs3.pr.out
profile	/app/data/saxs_computation/bs/1bs3/1bs3.dat

P.SHERMANII SOD(FE+3) FLUORIDE

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