8V8H

PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.95371
Spacegroup name	C 1 2 1
Unit cell lengths	233.850, 157.770, 121.900
Unit cell angles	90.00, 112.66, 90.00

Refinement procedure

Resolution	48.210 - 3.580
R-factor	0.2244
Rwork	0.222
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.771
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.210	3.710
High resolution limit [Å]	3.580	3.580
Rpim	0.080	0.400
Number of reflections	47973	4774
<I/σ(I)>	9.1
Completeness [%]	99.5
Redundancy	4.6
CC(1/2)	0.990	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Sodium acetate, 0.1 M Sodium citrate pH 5.5, 4% w/v PEG 4000.