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1bez

HALOALKANE DEHALOGENASE MUTANT WITH TRP 175 REPLACED BY TYR AT PH 5

Method: X-RAY DIFFRACTION D_max: 56.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bez
deposition_date	1998-05-18
title	HALOALKANE DEHALOGENASE MUTANT WITH TRP 175 REPLACED BY TYR AT PH 5
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	19.37 Å
rg_electron	17.81 Å
i0	20654500.00
molecular_weight	35210.0 kDa
excluded_volume	44141 Å³
envelope_volume	48152 Å³
shell_volume	21546 Å³
envelope_diameter	57.3 Å
shell_rg	25.17 Å
envelope_rg	18.11 Å
shape_rg	17.80 Å
total_rg	18.85 Å
total_atoms	2484
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	56.7 Å
rg_real	19.18 Å
rg_real_error	0.22 Å
i0_real	2.0650e+07
i0_real_error	2.1920e+05
rg_reciprocal	19.21 Å
i0_reciprocal	20650000.0000
total_estimate	0.9045
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	25.6 Å
skewness	0.015
kurtosis	-0.528
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	8212000.0000
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: 0.986

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	HALOALKANE DEHALOGENASE
formula_weight	35138.7 kDa
ec_number	3.8.1.5
mutation	I2V, W175Y
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2763

MVNAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVFLCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFEFHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNACLMTDPVTQPAFSAFVTQPADGFTAYKYDLVTPSDLRLDQFMKRWAPTLTEAEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNGQTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAREALKHFAETE

Source

organism	Xanthobacter autotrophicus
ncbi_taxonomy_id	280
host_organism	Escherichia coli

Entity 2 non-polymer

description	ACETIC ACID
formula_weight	60.1 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	279

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6. Citations (5)

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length_a	93.030 Å
length_b	72.300 Å
length_c	40.960 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	2.100 Å
resolution_low	20.000 Å
r_factor	0.1710
r_work	0.1710
r_free	0.2250

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

HALOALKANE DEHALOGENASE MUTANT WITH TRP 175 REPLACED BY TYR AT PH 5

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