5LI9

Structure of a nucleotide-bound form of PKCiota core kinase domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	61.806, 65.143, 87.411
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.233 - 1.790
R-factor	0.19
Rwork	0.188
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a8w
RMSD bond length	0.004
RMSD bond angle	0.765
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.233	1.840
High resolution limit [Å]	1.790	1.790
Rmerge	0.163	1.798
Number of reflections	33998
<I/σ(I)>	8.2	1.4
Completeness [%]	100.0	100
Redundancy	9.5	9.6
CC(1/2)	0.920	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	293	25% Morpheus precipitant mix 4, 10% Morpheus Carboxylic acids, Morpheus Buffer system 1