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9q9a

;Protein kinase CK2 catalytic subunit alpha' (CSNK2A2 gene product) in complex with F2X-Entry screen fragment C06 and CX-4945 (Silmitasertib) ;

Method: X-RAY DIFFRACTION D_max: 69.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9q9a
deposition_date	2025-02-26
last_revision	2026-01-14
title	;Protein kinase CK2 catalytic subunit alpha' (CSNK2A2 gene product) in complex with F2X-Entry screen fragment C06 and CX-4945 (Silmitasertib) ;
keywords	fragment-based screening, protein kinase CK2, casein kinase II, 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	21.69 Å
rg_electron	20.47 Å
i0	25280500.00
molecular_weight	39585.0 kDa
excluded_volume	49944 Å³
envelope_volume	57162 Å³
shell_volume	23062 Å³
envelope_diameter	70.4 Å
shell_rg	27.49 Å
envelope_rg	20.73 Å
shape_rg	20.46 Å
total_rg	21.41 Å
total_atoms	5550
n_residues	327
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	69.3 Å
rg_real	21.59 Å
rg_real_error	0.41 Å
i0_real	2.5280e+07
i0_real_error	3.3360e+05
rg_reciprocal	21.61 Å
i0_reciprocal	25280000.0000
total_estimate	0.8935
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.9 Å
skewness	0.238
kurtosis	-0.379
angular_range	— – 0.3650 Å⁻¹
current_alpha	0.0000
highest_alpha	8126000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.888; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.949

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	;Casein kinase II subunit alpha' ;
formula_weight	43432.5 kDa
ec_number	2.7.11.1
mutation	C336S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5886

MGSSHHHHHHSSGLVPRGSHMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPSADNAVLSSGLTAAR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
formula_weight	349.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	~{N}-(3-chloranyl-4-methyl-phenyl)ethanamide
formula_weight	183.6 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	nat
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	282

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6. Citations (1)

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length_a	46.374 Å
length_b	47.674 Å
length_c	50.551 Å
angle_alpha	113.62 °
angle_beta	90.14 °
angle_gamma	91.45 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	triclinic

resolution	1.030 Å
resolution_low	32.990 Å
r_factor	0.1473
r_work	0.1472
r_free	0.1563

fit	/app/data/saxs_computation/q9/9q9a/9q9a.fit
pddf	/app/data/pr_computation/q9/9q9a/9q9a.pr.out
profile	/app/data/saxs_computation/q9/9q9a/9q9a.dat