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1e60

OXIDIZED DMSO REDUCTASE EXPOSED TO HEPES - Structure II BUFFER

Method: X-RAY DIFFRACTION D_max: 130.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e60
deposition_date	2000-08-06
title	OXIDIZED DMSO REDUCTASE EXPOSED TO HEPES - Structure II BUFFER
keywords	OXIDOREDUCTASE, REDUCTASE, DMSO, MOLYBDOPTERIN; 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	39.71 Å
rg_electron	39.62 Å
i0	460220000.00
molecular_weight	171830.0 kDa
excluded_volume	212980 Å³
envelope_volume	266070 Å³
shell_volume	56220 Å³
envelope_diameter	129.1 Å
shell_rg	45.41 Å
envelope_rg	38.55 Å
shape_rg	39.61 Å
total_rg	39.92 Å
total_atoms	12082
n_residues	1548
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	130.0 Å
rg_real	39.78 Å
rg_real_error	1.08 Å
i0_real	4.6020e+08
i0_real_error	7.3690e+06
rg_reciprocal	39.75 Å
i0_reciprocal	460200000.0000
total_estimate	0.8841
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	35.8 Å
skewness	0.281
kurtosis	-0.709
angular_range	— – 0.2000 Å⁻¹
current_alpha	0.0000
highest_alpha	104700000.0000
n_real_points	41
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.878; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.948; Smooth: 0.908

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Dimethyl sulfoxide/trimethylamine N-oxide reductase
formula_weight	89525.9 kDa
ec_number	1.7.2.3,1.8.5.3
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,C
atom_count	13400

MTKFSGNELRAELYRRAFLSYSVAPGALGMFGRSLLAKGARAEALANGTVMSGSHWGVFTATVENGRATAFTPWEKDPHPSPMLAGVLDSIYSPTRIKYPMVRREFLEKGVNADRSTRGNGDFVRVSWDQALDLVAAEVKRVEETYGPEGVFGGSYGWKSPGRLHNCTTLLRRMLTLAGGYVNGAGDYSTGAAQVIMPHVVGTLEVYEQQTAWPVLAENTEVMVFWAADPIKTSQIGWVIPEHGAYPGLEALKAKGTKVIVIDPVRTKTVEFFGAEHITPKPQTDVAIMLGMAHTLVAEDLYDKDFIANYTSGFDKFLPYLDGETDSTPKTAEWAEGISGVPAETIKELARLFESKRTMLAAGWSMQRMHHGEQAHWMLVTLASMLGQIGLPGGGFGLSYHYSGGGTPSTSGPALAGITDGGAATKGPEWLAASGASVIPVARVVDMLENPGAEFDFNGTRSKFPDVKMAYWVGGNPFVHHQDRNRMVKAWEKLETFVVHDFQWTPTARHADIVLPATTSYERNDIETIGDYSNTGILAMKKIVEPLYEARSDYDIFAAVAERLGKGAEFTEGKDEMGWIKSFYDDAAKQGKAAGVEMPAFDAFWAEGIVEFPVTDGADFVRYASFREDPLLNPLGTPTGLIEIYSKNIEKMGYDDCPAHPTWMEPLERLDGPGAKYPLHIAASHPFNRLHSQLNGTVLREGYAVQGHEPCLMHPDDAAARGIADGDVVRVHNDRGQILTGVKVTDAVMKGVIQIYEGGWYDPSDVTEPGTLDKYGDVNVLSADIGTSKLAQGNCGQTVLAEVEKYTGPAVTLTGFVAPKAAE

Entity 2 non-polymer

description	2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE
formula_weight	738.5 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	MOLYBDENUM (IV)OXIDE
formula_weight	127.9 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	4

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1318

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6. Citations (1)

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length_a	68.553 Å
length_b	115.920 Å
length_c	229.649 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.000 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1940
r_free	0.2410

fit	/app/data/saxs_computation/e6/1e60/1e60.fit
pddf	/app/data/pr_computation/e6/1e60/1e60.pr.out
profile	/app/data/saxs_computation/e6/1e60/1e60.dat

OXIDIZED DMSO REDUCTASE EXPOSED TO HEPES - Structure II BUFFER

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