6F1W

Crystal structure of human Casein Kinase I delta in complex with compound 31a

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	2016-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9889
Spacegroup name	P 1 21 1
Unit cell lengths	51.549, 105.872, 71.687
Unit cell angles	90.00, 108.93, 90.00

Refinement procedure

Resolution	67.810 - 1.864
R-factor	0.1818
Rwork	0.181
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.780
Data reduction software	XDS (20170720)
Data scaling software	XSCALE (20170720)
Phasing software	PHENIX ((1.12_2829))
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.810	1.931
High resolution limit [Å]	1.864	1.864
Number of reflections	58776	4416
<I/σ(I)>	11.42	1.19
Completeness [%]	97.0	72
Redundancy	3.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M MES pH 5.5, 10 % (w/v) PEG 4000, 0.2 M lithium sulfate