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1e61

OXIDIZED DMSO REDUCTASE EXPOSED TO HEPES - Structure II BUFFER

Method: X-RAY DIFFRACTION D_max: 132.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e61
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	40.86 Å
rg_electron	40.73 Å
i0	448517000.00
molecular_weight	170190.0 kDa
excluded_volume	211090 Å³
envelope_volume	278150 Å³
shell_volume	56779 Å³
envelope_diameter	131.3 Å
shell_rg	46.87 Å
envelope_rg	39.53 Å
shape_rg	40.73 Å
total_rg	41.04 Å
total_atoms	11970
n_residues	1533
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	132.8 Å
rg_real	40.89 Å
rg_real_error	1.14 Å
i0_real	4.4850e+08
i0_real_error	7.8100e+06
rg_reciprocal	40.86 Å
i0_reciprocal	448500000.0000
total_estimate	0.8801
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	37.5 Å
skewness	0.258
kurtosis	-0.755
angular_range	— – 0.1950 Å⁻¹
current_alpha	0.0000
highest_alpha	108500000.0000
n_real_points	40
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.879; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.916; Smooth: 0.885

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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	12739

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	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	767

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6. Citations (1)

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length_a	71.189 Å
length_b	118.141 Å
length_c	235.163 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	1.900 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1780
r_free	0.2160

fit	/app/data/saxs_computation/e6/1e61/1e61.fit
pddf	/app/data/pr_computation/e6/1e61/1e61.pr.out
profile	/app/data/saxs_computation/e6/1e61/1e61.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