8BTQ

Small molecule stabilizer for 14-3-3/ChREBP (Cmd1-soaking)

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	81.979, 111.932, 62.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.600
R-factor	0.17305
Rwork	0.172
R-free	0.19921
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jc3
RMSD bond length	0.014
RMSD bond angle	1.310
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]	45.410	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	38129	1837
<I/σ(I)>	26
Completeness [%]	99.9
Redundancy	12.9
CC(1/2)	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.095 M HEPES pH = 7.5 27% PEG400 0.19 M CaCl2 5% glycerol