9PC1

Co-crystal structure of the cAMP-dependent protein kinase catalytic subunit alpha with the inhibitor BLU0588

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	277
Detector technology	CCD
Collection date	2024-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	69.515, 73.132, 76.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.080 - 1.552
R-factor	0.1858
Rwork	0.184
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.939
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.880	1.580
High resolution limit [Å]	1.552	1.552
Rmerge	0.042
Number of reflections	54088	1578
<I/σ(I)>	13.8
Completeness [%]	94.9
Redundancy	11.5
CC(1/2)	0.995	0.158

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10% MPD, Hepes pH7, 10% Methanol