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9r5c

;Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,7-dibromo-5,6-difluoro-1H-1,2,3-benzotriazole ;

Method: X-RAY DIFFRACTION D_max: 67.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r5c
deposition_date	2025-05-08
last_revision	2026-01-14
title	;Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,7-dibromo-5,6-difluoro-1H-1,2,3-benzotriazole ;
keywords	;human protein kinase CK2, human casein kinase 2, isoenzyme ck2alpha', CSNK2A2, 4, 7-dibromo-5, 6-difluoro-1H-1, 2, 3-benzotriazole, 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	21.35 Å
rg_electron	20.30 Å
i0	26702600.00
molecular_weight	39823.0 kDa
excluded_volume	49767 Å³
envelope_volume	56458 Å³
shell_volume	22930 Å³
envelope_diameter	68.7 Å
shell_rg	27.29 Å
envelope_rg	20.58 Å
shape_rg	20.34 Å
total_rg	21.05 Å
total_atoms	5529
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	67.3 Å
rg_real	21.26 Å
rg_real_error	0.41 Å
i0_real	2.6700e+07
i0_real_error	3.3050e+05
rg_reciprocal	21.28 Å
i0_reciprocal	26700000.0000
total_estimate	0.8188
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.8 Å
skewness	0.245
kurtosis	-0.355
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	7586000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	;Casein kinase II subunit alpha' ;
formula_weight	42879.9 kDa
ec_number	2.7.11.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	6096

MGSSHHHHHHSQDPMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPSADNAVLSSGLTAAR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	4,7-bis(bromanyl)-5,6-bis(fluoranyl)-1~{H}-benzotriazole
formula_weight	312.9 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
formula_weight	492.8 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	398

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6. Citations (2)

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length_a	46.374 Å
length_b	47.307 Å
length_c	50.377 Å
angle_alpha	66.81 °
angle_beta	89.93 °
angle_gamma	88.88 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	triclinic

resolution	1.040 Å
resolution_low	32.050 Å
r_factor	0.1453
r_work	0.1443
r_free	0.1639

fit	/app/data/saxs_computation/r5/9r5c/9r5c.fit
pddf	/app/data/pr_computation/r5/9r5c/9r5c.pr.out
profile	/app/data/saxs_computation/r5/9r5c/9r5c.dat

;Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,7-dibromo-5,6-difluoro-1H-1,2,3-benzotriazole ;

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