8V8I

PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 1 21 1
Unit cell lengths	83.560, 124.070, 166.470
Unit cell angles	90.00, 93.57, 90.00

Refinement procedure

Resolution	19.990 - 3.200
R-factor	0.27844
Rwork	0.277
R-free	0.31025
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.350
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.990	3.310
High resolution limit [Å]	3.200	3.200
Rpim	0.095
Number of reflections	55638	5527
<I/σ(I)>	6.5
Completeness [%]	99.2
Redundancy	19.99
CC(1/2)	0.980	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Sodium Malonate pH 5.0, 10% w/v PEG 3350