7TZ7

PI3K alpha in complex with an 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	PIXEL
Collection date	2020-10-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9774
Spacegroup name	P 21 21 21
Unit cell lengths	99.870, 109.672, 135.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.840 - 2.410
R-factor	0.2409
Rwork	0.239
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jps
Data reduction software	XDS (1.1.7)
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2-4158-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.810	64.810	2.540
High resolution limit [Å]	2.410	7.630	2.410
Rmerge	0.090	0.027	2.175
Rmeas	0.097	0.030	2.354
Rpim	0.037	0.012	0.893
Number of reflections	57881	2012	8343
<I/σ(I)>	11.6		0.9
Completeness [%]	100.0	99.7	100
Redundancy	6.7	5.8	6.9
CC(1/2)	0.999	0.999	0.441

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		303.15	0.15M Potassium Thiocyanate, 20% PEG 3350