7N7O

Crystal Structure of PI5P4KIIAlpha complex with Palbociclib

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	135.901, 135.901, 95.014
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.700
R-factor	0.1997
Rwork	0.197
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ybx
RMSD bond length	0.008
RMSD bond angle	1.243
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	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.074	0.028	0.842
Rmeas	0.077	0.030	0.872
Rpim	0.020	0.008	0.227
Number of reflections	14739	1622	1436
<I/σ(I)>	10.5
Completeness [%]	100.0	99.9	100
Redundancy	14.4	13.2	14.7
CC(1/2)		1.000	0.909

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