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1bva

MANGANESE BINDING MUTANT IN CYTOCHROME C PEROXIDASE

Method: X-RAY DIFFRACTION D_max: 60.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bva
deposition_date	1998-09-15
title	MANGANESE BINDING MUTANT IN CYTOCHROME C PEROXIDASE
keywords	OXIDOREDUCTASE, PEROXIDASE, METALLOENZYME, PROTEIN ENGINEERING; 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	18.98 Å
rg_electron	17.94 Å
i0	19393400.00
molecular_weight	33252.0 kDa
excluded_volume	41308 Å³
envelope_volume	43996 Å³
shell_volume	20009 Å³
envelope_diameter	62.3 Å
shell_rg	24.74 Å
envelope_rg	18.27 Å
shape_rg	17.93 Å
total_rg	18.89 Å
total_atoms	2353
n_residues	291
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	60.3 Å
rg_real	18.85 Å
rg_real_error	0.27 Å
i0_real	1.9390e+07
i0_real_error	2.2760e+05
rg_reciprocal	18.87 Å
i0_reciprocal	19390000.0000
total_estimate	0.8907
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.1 Å
skewness	0.150
kurtosis	-0.379
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	6002000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.862; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (CYTOCHROME C PEROXIDASE)
formula_weight	33635.4 kDa
ec_number	1.11.1.5
mutation	D37E,P44D,V45D
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2738

MKTLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYENYIGYGDDLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPWGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Source

organism	Saccharomyces cerevisiae
common_name	;baker's yeast ;
ncbi_taxonomy_id	4932
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	MANGANESE (II) ION
formula_weight	54.9 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 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	385

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6. Citations (1)

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length_a	105.800 Å
length_b	73.600 Å
length_c	50.500 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	1.890 Å
resolution_low	10.000 Å
r_factor	0.1790
r_work	—
r_free	—

fit	/app/data/saxs_computation/bv/1bva/1bva.fit
pddf	/app/data/pr_computation/bv/1bva/1bva.pr.out
profile	/app/data/saxs_computation/bv/1bva/1bva.dat

MANGANESE BINDING MUTANT IN CYTOCHROME C PEROXIDASE

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