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1ee2

THE STRUCTURE OF STEROID-ACTIVE ALCOHOL DEHYDROGENASE AT 1.54 A RESOLUTION

Method: X-RAY DIFFRACTION D_max: 102.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ee2
deposition_date	2000-01-30
title	THE STRUCTURE OF STEROID-ACTIVE ALCOHOL DEHYDROGENASE AT 1.54 A RESOLUTION
keywords	DEHYDROGENASE, ALCOHOL, NICOTINAMIDE COENZYME, STEROID BINDING, 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	29.79 Å
rg_electron	29.63 Å
i0	101950000.00
molecular_weight	81404.0 kDa
excluded_volume	102520 Å³
envelope_volume	118730 Å³
shell_volume	34125 Å³
envelope_diameter	108.9 Å
shell_rg	36.11 Å
envelope_rg	29.93 Å
shape_rg	29.65 Å
total_rg	30.12 Å
total_atoms	5676
n_residues	746
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	102.7 Å
rg_real	29.95 Å
rg_real_error	0.87 Å
i0_real	1.0190e+08
i0_real_error	1.3800e+06
rg_reciprocal	29.88 Å
i0_reciprocal	101900000.0000
total_estimate	0.8431
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.1 Å
skewness	0.503
kurtosis	-0.270
angular_range	— – 0.2650 Å⁻¹
current_alpha	0.0000
highest_alpha	41570000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.763; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.884; Smooth: 0.785

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ALCOHOL DEHYDROGENASE
formula_weight	39541.1 kDa
ec_number	1.1.1.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6939

STAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	NICOTINAMIDE-ADENINE-DINUCLEOTIDE
formula_weight	663.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	CHOLIC ACID
formula_weight	408.6 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1010

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6. Citations (4)

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length_a	55.030 Å
length_b	73.160 Å
length_c	92.490 Å
angle_alpha	90.00 °
angle_beta	102.48 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.540 Å
resolution_low	20.000 Å
r_factor	0.1480
r_work	0.1450
r_free	0.1830

fit	/app/data/saxs_computation/ee/1ee2/1ee2.fit
pddf	/app/data/pr_computation/ee/1ee2/1ee2.pr.out
profile	/app/data/saxs_computation/ee/1ee2/1ee2.dat

THE STRUCTURE OF STEROID-ACTIVE ALCOHOL DEHYDROGENASE AT 1.54 A RESOLUTION

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