7N7M

Crystal Structure of PI5P4KIIAlpha complex with BI-2536

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	136.411, 136.411, 95.006
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.600
R-factor	0.1973
Rwork	0.195
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ybx
RMSD bond length	0.008
RMSD bond angle	1.228
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	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.082	0.045	0.827
Rmeas	0.087	0.047	0.907
Rpim	0.027	0.015	0.356
Number of reflections	16167	1736	1461
<I/σ(I)>	12
Completeness [%]	97.5	95.5	91
Redundancy	9.6	9.7	5.7
CC(1/2)		0.999	0.708

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