4ZOP

Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	104.812, 106.558, 134.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.490 - 2.620
R-factor	0.1957
Rwork	0.193
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jps
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	Aimless (0.3.3)
Phasing software	PHASER (2.5.6)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.490	47.490	2.930
High resolution limit [Å]	2.620	5.850	2.620
Rmerge	0.070	0.031	0.622
Rpim	0.028	0.013	0.243
Total number of observations	340332	30134	96843
Number of reflections	46254
<I/σ(I)>	21	49.1	3.4
Completeness [%]	100.0	99.8	100
Redundancy	7.4	6.9	7.5
CC(1/2)	0.999	0.999	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	303	12% PEG 3350, 120MM KSCN, 6UL PROTEIN TO 4UL WELL WITH STREAK SEEDING AT 18C , PH 7.5, VAPOR DIFFUSION, HANGING DROP