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9re1

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F055

Method: X-RAY DIFFRACTION D_max: 67.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9re1
deposition_date	2025-06-03
title	Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F055
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	21.33 Å
rg_electron	20.26 Å
i0	49452400.00
molecular_weight	37294.0 kDa
excluded_volume	36465 Å³
envelope_volume	59020 Å³
shell_volume	23728 Å³
envelope_diameter	70.0 Å
shell_rg	27.27 Å
envelope_rg	20.52 Å
shape_rg	20.22 Å
total_rg	21.01 Å
total_atoms	2830
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	67.2 Å
rg_real	21.20 Å
rg_real_error	0.30 Å
i0_real	4.9450e+07
i0_real_error	5.7740e+05
rg_reciprocal	21.22 Å
i0_reciprocal	49450000.0000
total_estimate	0.8991
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	26.7 Å
skewness	0.189
kurtosis	-0.410
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	10310000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.897; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.997

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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	3439

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

Entity 3 non-polymer

description	1-[4-[(1~{S},2~{S},3~{S},4~{R},5~{R})-2-azanyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
formula_weight	271.3 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	4

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	327

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6. Citations (1)

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length_a	51.826 Å
length_b	71.964 Å
length_c	98.391 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	1.410 Å
resolution_low	45.850 Å
r_factor	0.1578
r_work	0.1561
r_free	0.1892

fit	/app/data/saxs_computation/re/9re1/9re1.fit
pddf	/app/data/pr_computation/re/9re1/9re1.pr.out
profile	/app/data/saxs_computation/re/9re1/9re1.dat