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1ewa

Dehaloperoxidase and 4-iodophenol

Method: X-RAY DIFFRACTION D_max: 86.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ewa
deposition_date	2000-04-24
title	Dehaloperoxidase and 4-iodophenol
keywords	peroxidase, globin, 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	24.29 Å
rg_electron	24.01 Å
i0	19558000.00
molecular_weight	32924.0 kDa
excluded_volume	40754 Å³
envelope_volume	48646 Å³
shell_volume	18395 Å³
envelope_diameter	88.3 Å
shell_rg	28.82 Å
envelope_rg	24.01 Å
shape_rg	24.02 Å
total_rg	24.58 Å
total_atoms	2294
n_residues	274
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	86.3 Å
rg_real	24.57 Å
rg_real_error	0.80 Å
i0_real	1.9560e+07
i0_real_error	3.0470e+05
rg_reciprocal	24.51 Å
i0_reciprocal	19560000.0000
total_estimate	0.7773
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.9 Å
skewness	0.567
kurtosis	-0.314
angular_range	— – 0.3250 Å⁻¹
current_alpha	0.0000
highest_alpha	5281000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.572; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.503; Smooth: 0.882

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	DEHALOPEROXIDASE
formula_weight	15548.6 kDa
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2399

GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	4-IODOPHENOL
formula_weight	220.0 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	105

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6. Citations (1)

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length_a	68.500 Å
length_b	68.400 Å
length_c	61.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.500 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2010
r_free	0.2190

fit	/app/data/saxs_computation/ew/1ewa/1ewa.fit
pddf	/app/data/pr_computation/ew/1ewa/1ewa.pr.out
profile	/app/data/saxs_computation/ew/1ewa/1ewa.dat

Dehaloperoxidase and 4-iodophenol

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