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1bxz

CRYSTAL STRUCTURE OF A THERMOPHILIC ALCOHOL DEHYDROGENASE SUBSTRATE COMPLEX FROM THERMOANAEROBACTER BROCKII

Method: X-RAY DIFFRACTION D_max: 99.1 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bxz
deposition_date	1998-10-09
title	CRYSTAL STRUCTURE OF A THERMOPHILIC ALCOHOL DEHYDROGENASE SUBSTRATE COMPLEX FROM THERMOANAEROBACTER BROCKII
keywords	THERMOPHILIC ALCOHOL DEHYDROGENASE, 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	32.77 Å
rg_electron	32.17 Å
i0	335266000.00
molecular_weight	151370.0 kDa
excluded_volume	191140 Å³
envelope_volume	223940 Å³
shell_volume	55513 Å³
envelope_diameter	100.6 Å
shell_rg	41.06 Å
envelope_rg	32.03 Å
shape_rg	32.19 Å
total_rg	32.75 Å
total_atoms	10604
n_residues	1408
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	99.1 Å
rg_real	32.50 Å
rg_real_error	0.47 Å
i0_real	3.3530e+08
i0_real_error	4.9800e+06
rg_reciprocal	32.62 Å
i0_reciprocal	335300000.0000
total_estimate	0.9040
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	1
r_peak_primary	43.4 Å
skewness	0.084
kurtosis	-0.561
angular_range	— – 0.2400 Å⁻¹
current_alpha	0.0000
highest_alpha	129300000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.941; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.948

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	NADP-DEPENDENT ALCOHOL DEHYDROGENASE
formula_weight	37694.9 kDa
ec_number	1.1.1.2
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	10852

MKGFAMLSIGKVGWIEKEKPAPGPFDAIVRPLAVAPCTSDIHTVFEGAIGERHNMILGHEAVGEVVEVGSEVKDFKPGDRVVVPAITPDWRTSEVQRGYHQHSGGMLAGWKFSNVKDGVFGEFFHVNDADMNLAHLPKEIPLEAAVMIPDMMTTGFHGAELADIELGATVAVLGIGPVGLMAVAGAKLRGAGRIIAVGSRPVCVDAAKYYGATDIVNYKDGPIESQIMNLTEGKGVDAAIIAGGNADIMATAVKIVKPGGTIANVNYFGEGEVLPVPRLEWGCGMAHKTIKGGLCPGGRLRMERLIDLVFYKRVDPSKLVTHVFRGFDNIEKAFMLMKDKPKDLIKPVVILA

Source

organism	Thermoanaerobacter brockii
ncbi_taxonomy_id	29323
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	4

Entity 5 non-polymer

description	2-BUTANOL
formula_weight	74.1 kDa
src_method	syn
entity_count	4

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	248

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6. Citations (2)

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length_a	80.450 Å
length_b	123.080 Å
length_c	168.030 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.990 Å
resolution_low	50.000 Å
r_factor	0.2142
r_work	0.2142
r_free	0.2640

fit	/app/data/saxs_computation/bx/1bxz/1bxz.fit
pddf	/app/data/pr_computation/bx/1bxz/1bxz.pr.out
profile	/app/data/saxs_computation/bx/1bxz/1bxz.dat