SAXSdb — 9r0v

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1. Structure Basics

entry_id	9r0v
deposition_date	2025-04-24
title	CutC IN COMPLEX WITH Inhibitor
keywords	Choline trimehylamine lyase (CutC), HYDROLASE; HYDROLASE
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	46.59 Å
rg_electron	46.06 Å
i0	3635150000.00
molecular_weight	333250.0 kDa
excluded_volume	321520 Å³
envelope_volume	555300 Å³
shell_volume	94102 Å³
envelope_diameter	146.2 Å
shell_rg	55.89 Å
envelope_rg	45.36 Å
shape_rg	46.08 Å
total_rg	46.24 Å
total_atoms	25150
n_residues	3186
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	142.3 Å
rg_real	46.28 Å
rg_real_error	0.77 Å
i0_real	3.6350e+09
i0_real_error	5.0790e+07
rg_reciprocal	46.58 Å
i0_reciprocal	3636000000.0000
total_estimate	0.8949
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	62.8 Å
skewness	0.062
kurtosis	-0.638
angular_range	— – 0.1700 Å⁻¹
current_alpha	0.0000
highest_alpha	471200000.0000
n_real_points	35
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.953; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.792

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Choline trimethylamine-lyase
formula_weight	89975.4 kDa
ec_number	4.3.99.4
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	28041

MHHAAAAGIPDGPTPRHVKLKENFLKQVPSITVQRAVAITKIAKENPGLPKPLLRAKTFRYCCETAPLVIQDHELIVGSPNGAPRAGAFSPEVAWRWLQDELDTIGSRPQDPFYISEEDKKVLREEVFPFWQNKSVDEFCEGQYREADLWEMSGESFVSDCSYHAVNGGGDSNPGYDVILMKKGMLDIQREAREKLEQLDYANPEDIDKIYFYKSVIETAEGVMIYARRLSAYAAELAARETDPRRKAELQKISEVNARVPAHAPSNFWEAIQAVWTVESLLVVEENQTGMSIGRVDQYMYPFYRADIDSGRLTEYEAFDLAGCMLVKMSEMMWITSEGASKFFAGYQPFVNMCVGGVTREGHDATNDLTYMLMDAVRHVRIYQPTLATRVHNKSPQKYLKKIVDVIRSGMGFPAVHFDDAHIKMMLAKGVSIEDARDYCLMGCVEPQKSGRLYQWTSTGYTQWPICIELVLNHGVPLWYGKKVTPDMGDLSQYDTYEKFEAAVKEQIRWITKNTSVATVISQRAHRELAPKPLMSLMYEGCMESGRDVSAGGAMYNFGPGVVWSGLATYVDSMAAIKKLVYDDRKYTLAQLNEALKADFAGYDQILADCLAAPKYGNDDDYADMIAADLVHFTETEHRKYKTLYSVLSHGTLSISNNTPFGQLLGASANGRRAWMPLSDGISPTQGADYKGPTAIIKSVSKMANDNMNIGMVHNFKLMSGLLDTPEGENGLITLIRTACMLGNGEMQFNYLDNELLLDAQKHPEKYRDLVVRVAGYSAFFVELCKDVQDEIISRTMLHGF

Source

organism	Oleidesulfovibrio alaskensis
ncbi_taxonomy_id	58180
host_organism	Escherichia coli

Entity 2 non-polymer

description	(3~{R})-3-(2-chloranylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
formula_weight	185.7 kDa
src_method	nat
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	2787

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6. Citations (1)

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length_a	80.050 Å
length_b	231.711 Å
length_c	105.887 Å
angle_alpha	90.00 °
angle_beta	111.08 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.341 Å
resolution_low	46.950 Å
r_factor	0.1766
r_work	0.1757
r_free	0.1935

fit	/app/data/saxs_computation/r0/9r0v/9r0v.fit
pddf	/app/data/pr_computation/r0/9r0v/9r0v.pr.out
profile	/app/data/saxs_computation/r0/9r0v/9r0v.dat

CutC IN COMPLEX WITH Inhibitor

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