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1bto

HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3R)3-BUTYLTHIOLANE 1-OXIDE

Method: X-RAY DIFFRACTION D_max: 118.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bto
deposition_date	1996-11-08
title	HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3R)3-BUTYLTHIOLANE 1-OXIDE
keywords	OXIDOREDUCTASE, ALCOHOL, NICOTINAMIDE COENZYME, SULFOXIDE; 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	37.02 Å
rg_electron	36.67 Å
i0	397281000.00
molecular_weight	163050.0 kDa
excluded_volume	204610 Å³
envelope_volume	250900 Å³
shell_volume	55856 Å³
envelope_diameter	122.0 Å
shell_rg	43.91 Å
envelope_rg	36.12 Å
shape_rg	36.68 Å
total_rg	37.04 Å
total_atoms	11364
n_residues	1496
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	118.3 Å
rg_real	36.87 Å
rg_real_error	0.61 Å
i0_real	3.9730e+08
i0_real_error	5.2680e+06
rg_reciprocal	36.96 Å
i0_reciprocal	397300000.0000
total_estimate	0.9002
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	49.5 Å
skewness	0.156
kurtosis	-0.539
angular_range	— – 0.2150 Å⁻¹
current_alpha	0.0001
highest_alpha	91240000.0000
n_real_points	44
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.926; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.921

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	LIVER ALCOHOL DEHYDROGENASE
formula_weight	39853.3 kDa
ec_number	1.1.1.1
src_method	nat
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	12882

STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	8

Entity 3 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	3-BUTYLTHIOLANE 1-OXIDE
formula_weight	160.3 kDa
src_method	syn
entity_count	4

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1518

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6. Citations (4)

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length_a	49.930 Å
length_b	180.200 Å
length_c	86.800 Å
angle_alpha	90.00 °
angle_beta	106.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	20.000 Å
r_factor	0.2120
r_work	0.1900
r_free	0.2300

fit	/app/data/saxs_computation/bt/1bto/1bto.fit
pddf	/app/data/pr_computation/bt/1bto/1bto.pr.out
profile	/app/data/saxs_computation/bt/1bto/1bto.dat

HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3R)3-BUTYLTHIOLANE 1-OXIDE

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