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1cqw

NAI COCRYSTALLISED WITH HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES

Method: X-RAY DIFFRACTION D_max: 63.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cqw
deposition_date	1999-08-11
title	NAI COCRYSTALLISED WITH HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES
keywords	A/B HYDROLASE FOLD, DEHALOGENASE I-S BOND, HYDROLASE; HYDROLASE
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	18.95 Å
rg_electron	17.62 Å
i0	18520800.00
molecular_weight	33535.0 kDa
excluded_volume	42103 Å³
envelope_volume	45484 Å³
shell_volume	20743 Å³
envelope_diameter	65.5 Å
shell_rg	24.85 Å
envelope_rg	17.95 Å
shape_rg	17.64 Å
total_rg	18.54 Å
total_atoms	2360
n_residues	295
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	63.5 Å
rg_real	18.79 Å
rg_real_error	0.37 Å
i0_real	1.8520e+07
i0_real_error	2.1530e+05
rg_reciprocal	18.82 Å
i0_reciprocal	18520000.0000
total_estimate	0.7800
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.6 Å
skewness	0.081
kurtosis	-0.396
angular_range	— – 0.4200 Å⁻¹
current_alpha	0.0000
highest_alpha	8492000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.715; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	HALOALKANE DEHALOGENASE; 1-CHLOROHEXANE HALIDOHYDROLASE
formula_weight	33334.1 kDa
ec_number	3.8.1.5
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2754

IGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGVLPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNEIPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPGLASGLG

Source

organism	Rhodococcus sp.
ncbi_taxonomy_id	1831
host_organism	Escherichia coli

Entity 2 non-polymer

description	IODIDE ION
formula_weight	126.9 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	394

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6. Citations (1)

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length_a	92.550 Å
length_b	79.230 Å
length_c	42.650 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	1.500 Å
resolution_low	12.900 Å
r_factor	0.1760
r_work	0.1760
r_free	0.1880

fit	/app/data/saxs_computation/cq/1cqw/1cqw.fit
pddf	/app/data/pr_computation/cq/1cqw/1cqw.pr.out
profile	/app/data/saxs_computation/cq/1cqw/1cqw.dat

NAI COCRYSTALLISED WITH HALOALKANE DEHALOGENASE FROM A RHODOCOCCUS SPECIES

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