8A68

Small molecule stabilizer (compound 5) for C-RAF(pS259) 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	2022-03-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033200
Spacegroup name	C 2 2 21
Unit cell lengths	82.402, 112.257, 62.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 1.600
R-factor	0.1604
Rwork	0.159
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o8i
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]	45.620	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	522241	1901
<I/σ(I)>	38.8	14.4
Completeness [%]	99.6
Redundancy	13.5
CC(1/2)	0.999	0.995

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, 28% PEG 400