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1ef3

FIDARESTAT BOUND TO HUMAN ALDOSE REDUCTASE

Method: X-RAY DIFFRACTION D_max: 91.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ef3
deposition_date	2000-02-06
title	FIDARESTAT BOUND TO HUMAN ALDOSE REDUCTASE
keywords	BETA BARREL, PROTEIN-INHIBITOR COMPLEX, 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	27.81 Å
rg_electron	26.78 Å
i0	85138400.00
molecular_weight	73370.0 kDa
excluded_volume	92207 Å³
envelope_volume	107040 Å³
shell_volume	32910 Å³
envelope_diameter	100.9 Å
shell_rg	34.41 Å
envelope_rg	26.70 Å
shape_rg	26.81 Å
total_rg	27.48 Å
total_atoms	5162
n_residues	630
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	91.2 Å
rg_real	27.75 Å
rg_real_error	0.67 Å
i0_real	8.5140e+07
i0_real_error	1.2500e+06
rg_reciprocal	27.77 Å
i0_reciprocal	85140000.0000
total_estimate	0.8186
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	80.0 Å
skewness	0.251
kurtosis	-0.504
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	30880000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.882; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	ALDOSE REDUCTASE
formula_weight	35767.1 kDa
ec_number	1.1.1.21
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5187

ASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	unidentified baculovirus

Entity 2 non-polymer

description	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
formula_weight	743.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	(2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE
formula_weight	279.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	25

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6. Citations (1)

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length_a	96.140 Å
length_b	62.560 Å
length_c	118.990 Å
angle_alpha	90.00 °
angle_beta	101.60 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.800 Å
resolution_low	8.000 Å
r_factor	0.1910
r_work	0.1860
r_free	0.2780

fit	/app/data/saxs_computation/ef/1ef3/1ef3.fit
pddf	/app/data/pr_computation/ef/1ef3/1ef3.pr.out
profile	/app/data/saxs_computation/ef/1ef3/1ef3.dat

FIDARESTAT BOUND TO HUMAN ALDOSE 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