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1doh

STRUCTURE OF TRIHYDROXYNAPHTHALENE REDUCTASE IN COMPLEX WITH NADPH AND 4-NITRO-INDEN-1-ONE

Method: X-RAY DIFFRACTION D_max: 77.0 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1doh
deposition_date	1999-12-20
title	STRUCTURE OF TRIHYDROXYNAPHTHALENE REDUCTASE IN COMPLEX WITH NADPH AND 4-NITRO-INDEN-1-ONE
keywords	PROTEIN-NADPH-ACTIVE SITE INHIBITOR COMPLEX, DINUCLEOTIDE BINDING FOLD, 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	24.83 Å
rg_electron	23.80 Å
i0	62141000.00
molecular_weight	59772.0 kDa
excluded_volume	74186 Å³
envelope_volume	86309 Å³
shell_volume	29683 Å³
envelope_diameter	78.9 Å
shell_rg	31.66 Å
envelope_rg	24.02 Å
shape_rg	23.82 Å
total_rg	24.57 Å
total_atoms	4179
n_residues	544
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	77.0 Å
rg_real	24.73 Å
rg_real_error	0.46 Å
i0_real	6.2140e+07
i0_real_error	8.5420e+05
rg_reciprocal	24.75 Å
i0_reciprocal	62140000.0000
total_estimate	0.9090
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.3 Å
skewness	0.226
kurtosis	-0.500
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	11600000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.940; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	TRIHYDROXYNAPHTHALENE REDUCTASE
formula_weight	30177.7 kDa
ec_number	1.1.1.252
mutation	S241V, A242Q, H247R
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4596

MPAVTQPRGESKYDAIPGPLGPQSASLEGKVALVTGAGRGIGREMAMELGRRGCKVIVNYANSTESAEEVVAAIKKNGSDAACVKANVGVVEDIVRMFEEAVKIFGKLDIVCSNSGVVSFGHVKDVTPEEFDRVFTINTRGQFFVAREAYKHLEIGGRLILMGSITGQAKAVPKHAVYSGSKGAIETFARCMAIDMADKKITVNVVAPGGIKTDMYHAVCREYIPNGENLSNEEVDEYAAVQWSPLRRVGLPIDIARVVCFLASNDGGWVTGKVIGIDGGACM

Source

organism	Magnaporthe grisea
ncbi_taxonomy_id	148305
host_organism	Escherichia coli

Entity 2 non-polymer

description	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	745.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	4-NITRO-INDEN-1-ONE
formula_weight	175.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	417

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6. Citations (1)

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length_a	142.800 Å
length_b	142.800 Å
length_c	72.940 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	2.100 Å
resolution_low	8.000 Å
r_factor	0.2050
r_work	0.2050
r_free	0.2570

fit	/app/data/saxs_computation/do/1doh/1doh.fit
pddf	/app/data/pr_computation/do/1doh/1doh.pr.out
profile	/app/data/saxs_computation/do/1doh/1doh.dat

STRUCTURE OF TRIHYDROXYNAPHTHALENE REDUCTASE IN COMPLEX WITH NADPH AND 4-NITRO-INDEN-1-ONE

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