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9re0

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F032

Method: X-RAY DIFFRACTION D_max: 68.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9re0
deposition_date	2025-06-03
title	Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F032
keywords	serine-threonine kinase, small molecules, ligand binding, fragment-based drug discovery, 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	21.58 Å
rg_electron	20.47 Å
i0	51431900.00
molecular_weight	37825.0 kDa
excluded_volume	36896 Å³
envelope_volume	60998 Å³
shell_volume	24254 Å³
envelope_diameter	70.6 Å
shell_rg	27.63 Å
envelope_rg	20.71 Å
shape_rg	20.40 Å
total_rg	21.29 Å
total_atoms	2855
n_residues	337
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	68.2 Å
rg_real	21.45 Å
rg_real_error	0.24 Å
i0_real	5.1430e+07
i0_real_error	6.1960e+05
rg_reciprocal	21.48 Å
i0_reciprocal	51430000.0000
total_estimate	0.8982
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.186
kurtosis	-0.418
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0001
highest_alpha	11550000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.892; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 1.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	cAMP-dependent protein kinase catalytic subunit alpha
formula_weight	41113.8 kDa
ec_number	2.7.11.11
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3360

GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF

Source

organism	Cricetulus griseus
common_name	Chinese hamster
ncbi_taxonomy_id	10029
host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

Entity 2 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	14

Entity 3 non-polymer

description	[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-(3-fluorophenyl)carbamate
formula_weight	282.3 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	289

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6. Citations (1)

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length_a	52.713 Å
length_b	72.213 Å
length_c	99.111 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

resolution	1.580 Å
resolution_low	24.760 Å
r_factor	0.1702
r_work	0.1687
r_free	0.1986

fit	/app/data/saxs_computation/re/9re0/9re0.fit
pddf	/app/data/pr_computation/re/9re0/9re0.pr.out
profile	/app/data/saxs_computation/re/9re0/9re0.dat

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F032

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