8BWH

Small molecule stabilizer for 14-3-3/ChREBP (Cmd 42)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-29
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873128
Spacegroup name	C 2 2 2
Unit cell lengths	63.166, 147.336, 77.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.660 - 2.100
R-factor	0.21884
Rwork	0.216
R-free	0.26388
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.004
RMSD bond angle	0.783
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.660	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	20542	1700
<I/σ(I)>	7.4
Completeness [%]	97.2
Redundancy	4.4
CC(1/2)	0.987	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES (pH 7.1), PEG400 (24% (v/v)), 0.19 M CaCl2 and 5% (v/v) Glycerol