8BWE

Small molecule stabilizer for 14-3-3/ChREBP (Cmd 43)

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)	0.8731
Spacegroup name	C 2 2 2
Unit cell lengths	63.316, 147.471, 76.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.460 - 2.000
R-factor	0.22888
Rwork	0.227
R-free	0.26229
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.014
RMSD bond angle	1.301
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]	46.460	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	20127	1550
<I/σ(I)>	9
Completeness [%]	82.2
Redundancy	4.4
CC(1/2)	0.992	0.500

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