← Back to search

9re6

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F102

Method: X-RAY DIFFRACTION D_max: 70.6 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	9re6
deposition_date	2025-06-03
title	Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F102
keywords	serine-threonine kinase, small molecules, ligand binding, fragment-based drug discovery, TRANSFERASE; TRANSFERASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	21.26 Å
rg_electron	20.17 Å
i0	47445300.00
molecular_weight	36534.0 kDa
excluded_volume	35766 Å³
envelope_volume	57721 Å³
shell_volume	23414 Å³
envelope_diameter	69.2 Å
shell_rg	27.18 Å
envelope_rg	20.33 Å
shape_rg	20.12 Å
total_rg	20.95 Å
total_atoms	2773
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

▼

3. P(r) Analysis (GNOM)

dmax	70.6 Å
rg_real	21.61 Å
rg_real_error	0.19 Å
i0_real	4.6790e+07
i0_real_error	5.3060e+05
rg_reciprocal	21.16 Å
i0_reciprocal	47450000.0000
total_estimate	0.6901
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	67.5 Å
skewness	0.322
kurtosis	-0.133
angular_range	— – 0.3750 Å⁻¹
current_alpha	6.2240
highest_alpha	10540000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.848; Stabil: 0.926; Sysdev: 0.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.678

▶

4. Crystallography & Experiment

▶

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	3046

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	4

Entity 3 non-polymer

description	[(3~{S})-3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyrimidin-5-yl-methanone
formula_weight	294.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	222

▶

6. Citations (1)

▶

length_a	52.487 Å
length_b	71.442 Å
length_c	98.646 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	1.450 Å
resolution_low	29.870 Å
r_factor	0.1767
r_work	0.1758
r_free	0.1935

fit	/app/data/saxs_computation/re/9re6/9re6.fit
pddf	/app/data/pr_computation/re/9re6/9re6.pr.out
profile	/app/data/saxs_computation/re/9re6/9re6.dat

Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus griseus in complex with F102

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