7N7L

Crystal Structure of PI5P4KIIAlpha complex with BI-D1870

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.181
Spacegroup name	P 61 2 2
Unit cell lengths	136.280, 136.280, 95.444
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.700
R-factor	0.1951
Rwork	0.193
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ybx
RMSD bond length	0.008
RMSD bond angle	1.256
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	0.149	0.088	0.713
Rmeas	0.155	0.091	0.739
Rpim	0.041	0.025	0.194
Number of reflections	14898	1641	1461
<I/σ(I)>	10.3
Completeness [%]	100.0	99.9	100
Redundancy	14.2	13.2	14.2
CC(1/2)		0.997	0.910

Crystallization Conditions

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