5MQV

Crystal structure of human Casein Kinase I delta in complex with 4-(2,5-Dimethoxyphenyl)-N-(4-(5-(4-fluorphenyl)-2-(methylthio)-1H-imidazol-4-yl)-pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	197.934, 127.276, 154.780
Unit cell angles	90.00, 113.63, 90.00

Refinement procedure

Resolution	49.291 - 2.154
R-factor	0.1733
Rwork	0.173
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4twc
RMSD bond length	0.003
RMSD bond angle	0.646
Data reduction software	XDS
Data scaling software	XDS (May 1, 2016)
Phasing software	PHASER (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.291	2.231
High resolution limit [Å]	2.154	2.154
Rmerge	0.060	0.450
Rmeas	0.068	0.510
Number of reflections	187597
<I/σ(I)>	14.76	2.49
Completeness [%]	99.0	94
Redundancy	4.5	4.3
CC(1/2)	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Hepes pH 7.0, 0.7 M NaH2PO4, 0.7 M KH2PO4