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1ae1

TROPINONE REDUCTASE-I COMPLEX WITH NADP

Method: X-RAY DIFFRACTION D_max: 85.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ae1
deposition_date	1997-10-23
title	TROPINONE REDUCTASE-I COMPLEX WITH NADP
keywords	OXIDOREDUCTASE, TROPANE ALKALOID BIOSYNTHESIS, REDUCTION OF TROPINONE TO TROPINE, SHORT-CHAIN DEHYDROGENASE; 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	24.79 Å
rg_electron	23.85 Å
i0	52432300.00
molecular_weight	55920.0 kDa
excluded_volume	69929 Å³
envelope_volume	81629 Å³
shell_volume	28365 Å³
envelope_diameter	87.3 Å
shell_rg	31.32 Å
envelope_rg	24.07 Å
shape_rg	23.85 Å
total_rg	24.68 Å
total_atoms	3925
n_residues	503
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	85.4 Å
rg_real	24.77 Å
rg_real_error	0.61 Å
i0_real	5.2430e+07
i0_real_error	7.7670e+05
rg_reciprocal	24.78 Å
i0_reciprocal	52430000.0000
total_estimate	0.8659
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.374
kurtosis	-0.253
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	11780000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.765; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.960; Smooth: 0.997

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	TROPINONE REDUCTASE-I
formula_weight	29647.9 kDa
ec_number	1.1.1.236
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4023

MEESKVSMMNCNNEGRWSLKGTTALVTGGSKGIGYAIVEELAGLGARVYTCSRNEKELDECLEIWREKGLNVEGSVCDLLSRTERDKLMQTVAHVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKSLACEWAKDNIRVNSVAPGVILTPLVETAIKKNPHQKEEIDNFIVKTPMGRAGKPQEVSALIAFLCFPAASYITGQIIWADGGFTANGGF

Source

organism	Datura stramonium
common_name	jimsonweed
ncbi_taxonomy_id	4076
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

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

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	98

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6. Citations (2)

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length_a	55.740 Å
length_b	122.750 Å
length_c	75.510 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.400 Å
resolution_low	10.000 Å
r_factor	0.1550
r_work	0.1550
r_free	0.2480

fit	/app/data/saxs_computation/ae/1ae1/1ae1.fit
pddf	/app/data/pr_computation/ae/1ae1/1ae1.pr.out
profile	/app/data/saxs_computation/ae/1ae1/1ae1.dat

TROPINONE REDUCTASE-I COMPLEX WITH NADP

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