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1be0

HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING ACETIC ACID

Method: X-RAY DIFFRACTION D_max: 56.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1be0
deposition_date	1998-05-18
title	HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING ACETIC ACID
keywords	DEHALOGENASE, ALPHA/BETA-HYDROLASE; DEHALOGENASE
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	19.43 Å
rg_electron	17.86 Å
i0	20688800.00
molecular_weight	35232.0 kDa
excluded_volume	44168 Å³
envelope_volume	48588 Å³
shell_volume	21662 Å³
envelope_diameter	57.6 Å
shell_rg	25.24 Å
envelope_rg	18.18 Å
shape_rg	17.84 Å
total_rg	18.90 Å
total_atoms	2486
n_residues	310
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	56.9 Å
rg_real	19.24 Å
rg_real_error	0.24 Å
i0_real	2.0690e+07
i0_real_error	2.4890e+05
rg_reciprocal	19.27 Å
i0_reciprocal	20690000.0000
total_estimate	0.9052
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.6 Å
skewness	0.017
kurtosis	-0.526
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	8381000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HALOALKANE DEHALOGENASE
formula_weight	35161.8 kDa
ec_number	3.8.1.5
mutation	I2V
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2819

MVNAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVFLCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFEFHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNACLMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTEAEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNGQTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAREALKHFAETE

Source

organism	Xanthobacter autotrophicus
ncbi_taxonomy_id	280
host_organism	Escherichia coli

Entity 2 non-polymer

description	ACETATE ION
formula_weight	59.0 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ACETIC ACID
formula_weight	60.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	333

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6. Citations (5)

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length_a	92.610 Å
length_b	72.510 Å
length_c	41.350 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	1.960 Å
resolution_low	20.000 Å
r_factor	0.1690
r_work	0.1690
r_free	0.2200

fit	/app/data/saxs_computation/be/1be0/1be0.fit
pddf	/app/data/pr_computation/be/1be0/1be0.pr.out
profile	/app/data/saxs_computation/be/1be0/1be0.dat

HALOALKANE DEHALOGENASE AT PH 5.0 CONTAINING ACETIC ACID

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