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9r5b

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

Method: X-RAY DIFFRACTION D_max: 68.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9r5b
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 6,7-dibromo-4,5-difluoro-1H-1,2,3-benzotriazole ;
keywords	;human protein kinase CK2, human casein kinase 2, isoenzyme ck2alpha', CSNK2A2, 4, 5-dibromo-6, 7-difluoro-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	21.54 Å
rg_electron	20.35 Å
i0	26270800.00
molecular_weight	39644.0 kDa
excluded_volume	49656 Å³
envelope_volume	56435 Å³
shell_volume	22911 Å³
envelope_diameter	69.4 Å
shell_rg	27.43 Å
envelope_rg	20.63 Å
shape_rg	20.35 Å
total_rg	21.27 Å
total_atoms	5520
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	68.5 Å
rg_real	21.44 Å
rg_real_error	0.43 Å
i0_real	2.6270e+07
i0_real_error	3.3490e+05
rg_reciprocal	21.46 Å
i0_reciprocal	26270000.0000
total_estimate	0.8191
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.2 Å
skewness	0.237
kurtosis	-0.362
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	6579000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.883; Stabil: 0.999; 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 (3)

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	6146

MGSSHHHHHHSQDPMPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPSADNAVLSSGLTAAR

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	6,7-bis(bromanyl)-4,5-bis(fluoranyl)-1~{H}-benzotriazole
formula_weight	312.9 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	378

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6. Citations (1)

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length_a	46.502 Å
length_b	47.373 Å
length_c	50.407 Å
angle_alpha	112.76 °
angle_beta	90.00 °
angle_gamma	88.74 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	triclinic

resolution	1.090 Å
resolution_low	33.020 Å
r_factor	0.1523
r_work	0.1515
r_free	0.1675

fit	/app/data/saxs_computation/r5/9r5b/9r5b.fit
pddf	/app/data/pr_computation/r5/9r5b/9r5b.pr.out
profile	/app/data/saxs_computation/r5/9r5b/9r5b.dat

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