9TEC

cAMP-dependent Protein Kinase A from cricetulus griseus in complex with fragment like molecule 4-{3-[(1H-1,2,4-Triazol-1-yl)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	51.792, 71.408, 97.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.380
R-factor	0.146
Rwork	0.145
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.790	1.460
High resolution limit [Å]	1.380	1.380
Rmeas	0.085	0.856
Number of reflections	75034	11943
<I/σ(I)>	16	2
Completeness [%]	99.9	99.6
Redundancy	13.1	11.5
CC(1/2)	0.999	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	30 mM MES-BIS-TRIS pH 6.9, 0.03 mM Mega8-Solution, 1 mM DTT, 0.1 mM EDTA, 75 mM LiCl, 0.07 mM PKI (Sigma: P7739) 24% Methanol in reservoir 30% MPD for cryoprotection