6RCH

Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	49.106, 74.072, 88.967
Unit cell angles	90.00, 103.18, 90.00

Refinement procedure

Resolution	86.620 - 1.450
R-factor	0.1566
Rwork	0.155
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hnf
RMSD bond length	0.016
RMSD bond angle	1.615
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.622	19.721	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge		0.150	0.439
Rmeas	0.188	0.166	0.486
Rpim	0.077	0.068	0.204
Number of reflections	108708	3528	15481
<I/σ(I)>	6.5	10.4	3.1
Completeness [%]	99.0	98.6	97.1
Redundancy	5.7	5.7	5.4
CC(1/2)	0.978		0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	277.15	25% PEG3350, 0.2M sodium sulfate, 0.1M citrate pH 5.9