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9re2

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F058

Method: X-RAY DIFFRACTION D_max: 65.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9re2
deposition_date	2025-06-03
title	Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F058
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	21.23 Å
rg_electron	20.18 Å
i0	45429700.00
molecular_weight	35747.0 kDa
excluded_volume	35007 Å³
envelope_volume	57392 Å³
shell_volume	23341 Å³
envelope_diameter	69.3 Å
shell_rg	26.98 Å
envelope_rg	20.32 Å
shape_rg	20.13 Å
total_rg	20.92 Å
total_atoms	2715
n_residues	336
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	65.8 Å
rg_real	21.11 Å
rg_real_error	0.37 Å
i0_real	4.5430e+07
i0_real_error	6.0930e+05
rg_reciprocal	21.13 Å
i0_reciprocal	45430000.0000
total_estimate	0.6466
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	27.1 Å
skewness	0.191
kurtosis	-0.396
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	9830000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 0.999; Sysdev: 0.225; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	2861

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	2

Entity 3 non-polymer

description	DI(HYDROXYETHYL)ETHER
formula_weight	106.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
formula_weight	230.3 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	127

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6. Citations (1)

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length_a	52.655 Å
length_b	72.128 Å
length_c	98.863 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	1.680 Å
resolution_low	24.730 Å
r_factor	0.2087
r_work	0.2074
r_free	0.2325

fit	/app/data/saxs_computation/re/9re2/9re2.fit
pddf	/app/data/pr_computation/re/9re2/9re2.pr.out
profile	/app/data/saxs_computation/re/9re2/9re2.dat