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9re8

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F138

Method: X-RAY DIFFRACTION D_max: 65.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9re8
deposition_date	2025-06-03
title	Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F138
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	21.09 Å
rg_electron	20.01 Å
i0	46308000.00
molecular_weight	36206.0 kDa
excluded_volume	35494 Å³
envelope_volume	56524 Å³
shell_volume	23076 Å³
envelope_diameter	68.7 Å
shell_rg	26.98 Å
envelope_rg	20.23 Å
shape_rg	19.96 Å
total_rg	20.77 Å
total_atoms	2754
n_residues	333
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	65.9 Å
rg_real	20.97 Å
rg_real_error	0.25 Å
i0_real	4.6310e+07
i0_real_error	5.4560e+05
rg_reciprocal	20.99 Å
i0_reciprocal	46310000.0000
total_estimate	0.9013
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.2 Å
skewness	0.186
kurtosis	-0.421
angular_range	— – 0.3750 Å⁻¹
current_alpha	0.0000
highest_alpha	8775000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.989

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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	3091

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	methyl 2-[(3~{S})-pyrrolidin-3-yl]-1~{H}-benzimidazole-5-carboxylate
formula_weight	245.3 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	206

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6. Citations (1)

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length_a	51.913 Å
length_b	71.200 Å
length_c	97.147 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	1.500 Å
resolution_low	48.570 Å
r_factor	0.1804
r_work	0.1792
r_free	0.2036

fit	/app/data/saxs_computation/re/9re8/9re8.fit
pddf	/app/data/pr_computation/re/9re8/9re8.pr.out
profile	/app/data/saxs_computation/re/9re8/9re8.dat

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F138

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