8R4O

Salt inducible kinase 3 in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	83.777, 217.658, 223.116
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	155.800 - 2.725
R-factor	0.2156
Rwork	0.214
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.900
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	155.800	2.970
High resolution limit [Å]	2.720	2.720
Number of reflections	80912	4047
<I/σ(I)>	12.6
Completeness [%]	73.7
Redundancy	5.5
CC(1/2)	0.998	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	10% PEG 8000, 20% 1,5-Pentanediol, 0.03 M Lithium sulfate, 0.03 M Sodium sulfate, 0.03 M Potassium sulfate and 0.1 M Buffer system 4 pH 6.5 (Mopso, Bis-Tris)