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9uwc

Crystal structure of Pictet-Spenglerase AsKslB and the compound AsKslB with iminium ion intermediate

Method: X-RAY DIFFRACTION D_max: 65.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uwc
deposition_date	2025-05-12
last_revision	2026-05-27
title	Crystal structure of Pictet-Spenglerase AsKslB and the compound AsKslB with iminium ion intermediate
keywords	Pictet-Spenglerase, BIOSYNTHETIC PROTEIN; BIOSYNTHETIC PROTEIN
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	20.31 Å
rg_electron	19.40 Å
i0	35827200.00
molecular_weight	31226.0 kDa
excluded_volume	30352 Å³
envelope_volume	48900 Å³
shell_volume	20817 Å³
envelope_diameter	68.0 Å
shell_rg	26.10 Å
envelope_rg	19.81 Å
shape_rg	19.37 Å
total_rg	20.12 Å
total_atoms	2371
n_residues	291
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	65.5 Å
rg_real	20.22 Å
rg_real_error	0.38 Å
i0_real	3.5830e+07
i0_real_error	4.7280e+05
rg_reciprocal	20.24 Å
i0_reciprocal	35830000.0000
total_estimate	0.8956
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.3 Å
skewness	0.205
kurtosis	-0.468
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	5865000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.981

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Cucumopine synthase C-terminal helical bundle domain-containing protein
formula_weight	38407.2 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2528

MGSSHHHHHHSSGLVPRGSHMSATVSTLEEVAFPELKDLTRKLMADEPSEILQLRSGSLTAAPGSYDQYFTTWDFANGIVRDYSMNLYQLVRMAHDESLPVENVLTVFKTWDPIYSTFLGYSGFPMLAEYAARIREPVDSREELVDRLTTFTEYVNRLTAWSHHYFPWHVGEHYRYDAGELALREEYSPAPVAAERNGSRRVPIRLRWEPLGLEVDAELACDLNEQLCGDFIRSLPFTVLQDHAMVSGESMYAWAPLVSVAPTPVTERICDAPPGRLRFSQATGNKLIVQYGPTTETLSAPVLGQVVDKHVDRLPEVGKAVWESTFRSKELIWISVDRL

Source

organism	Actinosynnema sp. ALI-1.44
ncbi_taxonomy_id	1933779
host_organism	Escherichia coli

Entity 2 non-polymer

description	(2~{Z})-2-[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]iminopentanedioic acid
formula_weight	332.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	133

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6. Citations (1)

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length_a	59.256 Å
length_b	59.256 Å
length_c	358.398 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 65 2 2
int_tables_number	179
crystal_system	—

resolution	1.700 Å
resolution_low	38.960 Å
r_factor	0.2003
r_work	0.1992
r_free	0.2220

fit	/app/data/saxs_computation/uw/9uwc/9uwc.fit
pddf	/app/data/pr_computation/uw/9uwc/9uwc.pr.out
profile	/app/data/saxs_computation/uw/9uwc/9uwc.dat

Crystal structure of Pictet-Spenglerase AsKslB and the compound AsKslB with iminium ion intermediate

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