SAXSdb — 1dms

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1. Structure Basics

entry_id	1dms
deposition_date	1996-09-03
title	STRUCTURE OF DMSO REDUCTASE
keywords	DMSO REDUCTASE, MOLYDOPTERIN, REDUCTASE; REDUCTASE
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	26.54 Å
rg_electron	25.74 Å
i0	120692000.00
molecular_weight	85125.0 kDa
excluded_volume	105670 Å³
envelope_volume	120520 Å³
shell_volume	37081 Å³
envelope_diameter	84.6 Å
shell_rg	34.70 Å
envelope_rg	25.96 Å
shape_rg	25.74 Å
total_rg	26.61 Å
total_atoms	5987
n_residues	766
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	81.0 Å
rg_real	26.39 Å
rg_real_error	0.43 Å
i0_real	1.2070e+08
i0_real_error	1.4890e+06
rg_reciprocal	26.44 Å
i0_reciprocal	120700000.0000
total_estimate	0.9072
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.4 Å
skewness	0.183
kurtosis	-0.483
angular_range	— – 0.3000 Å⁻¹
current_alpha	0.0000
highest_alpha	30580000.0000
n_real_points	61
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.935; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.996

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	DMSO REDUCTASE
formula_weight	85080.9 kDa
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	6342

EALANGTVMSGSHWGVFTATVENGRATAFTPWEKDPHPTPMLEGVLDSIYSPTRIKYPMVRREFLEKGVNADRSTRGNGDFVRVSWDQALDLVAAEVKRVEETYGPQGVFGGSYGWKSPGRLHNCTTLLRRMLTLAGGYVNGAGDYSTGAAQVIMPHVVGTLEVYEQQTAWPVLAENTEVMVFWAADPIKTSQIGWVIPEHGAYPGLEALKAKGTKVIVIDPVRTKTVEFFGADHVTPKPQTDVAIMLGMAHTLVAEDLYDKDFIANYTSGFDKFLPYLMGETDSTPKTAEWASDISGVPAETIKELARLFKSKRTMLAAGWSMQRMHHGEQAHWMLVTLASMLGQIGLPGGGFGLSYHYSGGGTPSSSGPALSGITDGGAATKGPEWLAASGASVIPVARVVDMLENPGAEFDFNGTRSKFPDVKMAYWVGGNPFVHHQDRNRMVKAWEKLETFIVHDFQWTPTARHADIVLPATTSYERNDIETIGDYSNTGILAMKKIVEPLYEARSDYDIFAAVAERLGKGKEFTEGKDEMGWIKSFYDDAAKQGKAGGVEMPAFDAFWAEGIVEFPVTDGADFVRYASFREDPLLNPLGTPTGLIEIYSKNIEKMGYDDCPAHPTWMEPLERLDGPGAKYPLHIAASHPFNRLHSQLNGTVLREGYAVQGHEPCLMHPDDAAARGIADGDVVRVHNDRGQILTGVKVTDAVMKGVIQIYEGGWYDPSDVTEAGTLDKYGDVNVLSADIGTSKLAQGNCGQTVLAEVEKYTGPAVTLTGFVAPKAAE

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	2

Entity 3 non-polymer

description	MOLYBDENUM (IV)OXIDE
formula_weight	127.9 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	355

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6. Citations (1)

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length_a	80.700 Å
length_b	80.700 Å
length_c	229.200 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	1.880 Å
resolution_low	8.000 Å
r_factor	0.1690
r_work	0.1690
r_free	0.2030

fit	/app/data/saxs_computation/dm/1dms/1dms.fit
pddf	/app/data/pr_computation/dm/1dms/1dms.pr.out
profile	/app/data/saxs_computation/dm/1dms/1dms.dat

STRUCTURE OF DMSO REDUCTASE

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