8A62

Small molecule stabilizer (compound 2) for FOXO1 and 14-3-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033220
Spacegroup name	C 2 2 21
Unit cell lengths	81.597, 111.503, 62.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.600
R-factor	0.1584
Rwork	0.157
R-free	0.18220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.410	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	512777	1773
<I/σ(I)>	39
Completeness [%]	97.6
Redundancy	13.8	12.6
CC(1/2)	1.000	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH 7.5, 0.19 M CaCl2, 5% glycerol, 24% PEG 400