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9suy

;TPX2 7-20 fused to Aurora-A residues 116-389, covalently modified on Cys290 by F104 (7-((perfluorophenyl)sulfonyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine) ;

Method: X-RAY DIFFRACTION D_max: 64.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9suy
deposition_date	2025-09-30
title	;TPX2 7-20 fused to Aurora-A residues 116-389, covalently modified on Cys290 by F104 (7-((perfluorophenyl)sulfonyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine) ;
keywords	Kinase, covalent, cysteine, TRANSFERASE; TRANSFERASE
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	20.02 Å
rg_electron	19.24 Å
i0	34718000.00
molecular_weight	30458.0 kDa
excluded_volume	29456 Å³
envelope_volume	46062 Å³
shell_volume	20091 Å³
envelope_diameter	67.7 Å
shell_rg	25.57 Å
envelope_rg	19.41 Å
shape_rg	19.23 Å
total_rg	19.91 Å
total_atoms	2306
n_residues	278
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	64.0 Å
rg_real	19.97 Å
rg_real_error	0.31 Å
i0_real	3.4720e+07
i0_real_error	3.5350e+05
rg_reciprocal	19.98 Å
i0_reciprocal	34720000.0000
total_estimate	0.7578
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.8 Å
skewness	0.301
kurtosis	-0.346
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	8770000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.882; Stabil: 1.000; Sysdev: 0.406; Positv: 1.000; Valcen: 1.000; Smooth: 0.982

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4. Crystallography & Experiment

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5. Entities & Polymer Info (8)

Entity 1 polymer

description	Targeting protein for Xklp2,Aurora kinase A
formula_weight	33767.6 kDa
ec_number	2.7.11.1
mutation	D274N
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2425

GAMSYSYDAPSDFINFSSKQKNEESKKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIANFGWSVHAPSSRRTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ADENOSINE-5'-DIPHOSPHATE
formula_weight	427.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	7-[2,3,5,6-tetrakis(fluoranyl)phenyl]sulfonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine
formula_weight	404.3 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	TRIETHYLENE GLYCOL
formula_weight	150.2 kDa
src_method	syn
entity_count	1

Entity 7 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	1

Entity 8 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	119

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6. Citations (1)

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length_a	85.085 Å
length_b	85.085 Å
length_c	141.439 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	2.270 Å
resolution_low	60.164 Å
r_factor	—
r_work	0.2068
r_free	0.2506

fit	/app/data/saxs_computation/su/9suy/9suy.fit
pddf	/app/data/pr_computation/su/9suy/9suy.pr.out
profile	/app/data/saxs_computation/su/9suy/9suy.dat