7N7N

Crystal Structure of PI5P4KIIAlpha complex with Volasertib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	136.070, 136.070, 95.185
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.300
R-factor	0.2165
Rwork	0.214
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ybx
RMSD bond length	0.007
RMSD bond angle	1.088
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.8.0218)
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.077	0.045	0.577
Rmeas	0.080	0.047	0.598
Rpim	0.021	0.013	0.157
Number of reflections	23633	2561	2329
<I/σ(I)>	13.6
Completeness [%]	100.0	99.6	100
Redundancy	14.2	13.4	14.1
CC(1/2)		0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% (w/v) Polyethylene glycol 3350