7Y1G

Crystal structure of human PRKACA complexed with DS01080522

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-06-21
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	92.221, 87.630, 113.476
Unit cell angles	90.00, 106.72, 90.00

Refinement procedure

Resolution	25.000 - 2.300
R-factor	0.1881
Rwork	0.185
R-free	0.23690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house structure of same protein
RMSD bond length	0.006
RMSD bond angle	1.556
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.760	45.760	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.103	0.029	0.833
Rmeas	0.121	0.035	0.968
Rpim	0.062	0.019	0.492
Total number of observations	140987	2227	13859
Number of reflections	37695	653	3657
<I/σ(I)>	5.5	16.4	0.9
Completeness [%]	98.0	94.5	97.2
Redundancy	3.7	3.4	3.8
CC(1/2)	0.993	0.981	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293	25 mM Tris, pH 8.4/ 20% PEG3350/ 0.05 M Zn Acetate/ 25 mM Glycine