6P5S

HIPK2 kinase domain bound to CX-4945

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1111
Spacegroup name	P 62
Unit cell lengths	130.155, 130.155, 52.253
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.359 - 2.194
R-factor	0.1997
Rwork	0.198
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.976
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.400	2.270
High resolution limit [Å]	2.190	2.190
Rmerge	0.021	0.240
Rmeas	0.030	0.350
Rpim	0.021	0.240
Number of reflections	26108	2564
<I/σ(I)>	17.63	2.65
Completeness [%]	100.0	99.96
Redundancy	2	2
CC(1/2)	0.998	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20% PEG 3350, 0.2 M KSCN